GENERAL INFO

Title: 000111009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 3
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: -496.586704616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9979 -1.7028 -1.4134 5.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3435 -69.1870 -53.4833 2.7701 -1.7412 -0.2858

JOB |

Energies

Energy Value Units
SCF Done: -496.586719026 Eh
Zero-point correction 0.136297 Eh
Thermal correction to Energy 0.146015 Eh
Thermal correction to Enthalpy 0.146959 Eh
Thermal correction to Gibbs Free Energy 0.099615 Eh
Sum of electronic and zero-point Energies -496.450422 Eh
Sum of electronic and thermal Energies -496.440704 Eh
Sum of electronic and thermal Enthalpies -496.439760 Eh
Sum of electronic and thermal Free Energies -496.487104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0132 -1.5744 1.5052 5.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5482 -69.1801 -53.5579 -2.8231 -1.6937 1.0244

Report data Creative Commons License
This HTML file Creative Commons License