GENERAL INFO

Title: /Fragments-Freq H3C4_q0_m4-2
Browse item: https://iochem.ccc.uam.es:443/browse/handle/100/611
Program: Gaussian 09 ES64L-G09RevD.01
Author: Alcami Pertejo, Manuel
Formula: C 4 H 3
Calculation type: Single point TS
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 4

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -154.030116340 Eh
Zero-point correction 0.043611 Eh
Thermal correction to Energy 0.048871 Eh
Thermal correction to Enthalpy 0.049815 Eh
Thermal correction to Gibbs Free Energy 0.016213 Eh
Sum of electronic and zero-point Energies -153.986505 Eh
Sum of electronic and thermal Energies -153.981245 Eh
Sum of electronic and thermal Enthalpies -153.980301 Eh
Sum of electronic and thermal Free Energies -154.013903 Eh

Spin

S^2

S**2 before annihilation = 3.7739

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6213 0.9559 0.0000 1.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.5359 -18.9316 -24.3401 2.0949 0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License