GENERAL INFO

Title: /Fragments-Freq H3C4_q0_m2-8
Browse item: https://iochem.ccc.uam.es:443/browse/handle/100/618
Program: Gaussian 09 ES64L-G09RevD.01
Author: Alcami Pertejo, Manuel
Formula: C 4 H 3
Calculation type: Single point Structure
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -154.007014076 Eh
Zero-point correction 0.045323 Eh
Thermal correction to Energy 0.050003 Eh
Thermal correction to Enthalpy 0.050947 Eh
Thermal correction to Gibbs Free Energy 0.018457 Eh
Sum of electronic and zero-point Energies -153.961691 Eh
Sum of electronic and thermal Energies -153.957011 Eh
Sum of electronic and thermal Enthalpies -153.956067 Eh
Sum of electronic and thermal Free Energies -153.988557 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3132 1.9335 0.1376 2.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0356 -26.1888 -23.7868 5.2365 0.4648 0.4504

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