GENERAL INFO

Title: /Fragments-Freq C4H4O_q0_m1-14
Browse item: https://iochem.ccc.uam.es:443/browse/handle/100/598
Program: Gaussian 09 ES64L-G09RevD.01
Author: Alcami Pertejo, Manuel
Formula: C 4 H 4 O 1
Calculation type: Single point TS
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -230.013941604 Eh
Zero-point correction 0.065086 Eh
Thermal correction to Energy 0.070079 Eh
Thermal correction to Enthalpy 0.071023 Eh
Thermal correction to Gibbs Free Energy 0.037400 Eh
Sum of electronic and zero-point Energies -229.948855 Eh
Sum of electronic and thermal Energies -229.943863 Eh
Sum of electronic and thermal Enthalpies -229.942919 Eh
Sum of electronic and thermal Free Energies -229.976542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0693 3.8047 0.0000 3.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5470 -35.2374 -26.1278 1.3655 -0.0000 0.0000

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