GENERAL INFO

Title: 000155679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -686.857969370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6324 1.4783 0.0004 1.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1683 -82.4540 -91.4029 -8.7312 -0.0006 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -686.857968092 Eh
Zero-point correction 0.167267 Eh
Thermal correction to Energy 0.178541 Eh
Thermal correction to Enthalpy 0.179485 Eh
Thermal correction to Gibbs Free Energy 0.130051 Eh
Sum of electronic and zero-point Energies -686.690701 Eh
Sum of electronic and thermal Energies -686.679427 Eh
Sum of electronic and thermal Enthalpies -686.678483 Eh
Sum of electronic and thermal Free Energies -686.727917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6258 1.4812 0.0004 1.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3180 -82.3716 -91.4029 -8.7385 -0.0006 0.0002

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