GENERAL INFO

Title: 000018035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15778
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: -647.835535586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2522 1.0643 1.1807 2.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3007 -60.8143 -75.5309 -3.7690 -1.5330 -3.0235

JOB |

Energies

Energy Value Units
SCF Done: -647.835538905 Eh
Zero-point correction 0.151267 Eh
Thermal correction to Energy 0.163269 Eh
Thermal correction to Enthalpy 0.164214 Eh
Thermal correction to Gibbs Free Energy 0.112550 Eh
Sum of electronic and zero-point Energies -647.684272 Eh
Sum of electronic and thermal Energies -647.672270 Eh
Sum of electronic and thermal Enthalpies -647.671325 Eh
Sum of electronic and thermal Free Energies -647.722989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9191 -1.6945 1.0219 2.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2145 -66.3708 -75.8204 -14.5992 -0.9371 1.9836

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