GENERAL INFO

Title: 000198122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -420.208617949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4077 -1.2137 0.0097 4.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8959 -44.3201 -55.0261 -0.8495 0.0468 -0.0158

JOB |

Energies

Energy Value Units
SCF Done: -420.208617215 Eh
Zero-point correction 0.109688 Eh
Thermal correction to Energy 0.117707 Eh
Thermal correction to Enthalpy 0.118651 Eh
Thermal correction to Gibbs Free Energy 0.076755 Eh
Sum of electronic and zero-point Energies -420.098929 Eh
Sum of electronic and thermal Energies -420.090911 Eh
Sum of electronic and thermal Enthalpies -420.089966 Eh
Sum of electronic and thermal Free Energies -420.131862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4039 1.2274 -0.0055 4.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9692 -44.2490 -55.0261 0.7713 -0.0355 0.0029

Report data Creative Commons License
This HTML file Creative Commons License