GENERAL INFO

Title: 000196075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118314
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: -647.851354232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2142 -1.8351 0.3677 2.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2840 -66.0368 -75.7475 -16.4442 3.1395 0.6881

JOB |

Energies

Energy Value Units
SCF Done: -647.851353691 Eh
Zero-point correction 0.153898 Eh
Thermal correction to Energy 0.164350 Eh
Thermal correction to Enthalpy 0.165294 Eh
Thermal correction to Gibbs Free Energy 0.118128 Eh
Sum of electronic and zero-point Energies -647.697455 Eh
Sum of electronic and thermal Energies -647.687004 Eh
Sum of electronic and thermal Enthalpies -647.686060 Eh
Sum of electronic and thermal Free Energies -647.733226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3163 -1.8009 0.0076 2.2307

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3990 -64.4955 -75.2803 -16.0185 0.0183 0.0196

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