GENERAL INFO

Title: 000146131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 O 4
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: -647.795433137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1609 2.8922 -1.3232 4.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6979 -82.7676 -74.1446 4.1581 1.9852 -3.9378

JOB |

Energies

Energy Value Units
SCF Done: -647.795392309 Eh
Zero-point correction 0.151789 Eh
Thermal correction to Energy 0.163253 Eh
Thermal correction to Enthalpy 0.164197 Eh
Thermal correction to Gibbs Free Energy 0.114675 Eh
Sum of electronic and zero-point Energies -647.643604 Eh
Sum of electronic and thermal Energies -647.632140 Eh
Sum of electronic and thermal Enthalpies -647.631195 Eh
Sum of electronic and thermal Free Energies -647.680718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9893 -3.1689 1.0602 4.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0189 -82.0759 -75.3182 -4.6585 -2.2868 -4.6784

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