GENERAL INFO

Title: 000067591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41149
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: -647.833478402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1649 1.8028 -0.0133 1.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8614 -78.5559 -75.2139 -7.2236 -3.0443 -0.1649

JOB |

Energies

Energy Value Units
SCF Done: -647.833443816 Eh
Zero-point correction 0.152635 Eh
Thermal correction to Energy 0.164355 Eh
Thermal correction to Enthalpy 0.165299 Eh
Thermal correction to Gibbs Free Energy 0.113153 Eh
Sum of electronic and zero-point Energies -647.680809 Eh
Sum of electronic and thermal Energies -647.669089 Eh
Sum of electronic and thermal Enthalpies -647.668145 Eh
Sum of electronic and thermal Free Energies -647.720290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0430 1.7633 0.4080 1.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9022 -77.0276 -75.3077 8.9675 -1.0193 -0.3363

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