GENERAL INFO

Title: 000168649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103059
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: -686.878655919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3506 1.1575 0.0081 6.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5626 -76.0461 -88.4412 -10.3792 -0.0469 -0.0126

JOB |

Energies

Energy Value Units
SCF Done: -686.878678234 Eh
Zero-point correction 0.167035 Eh
Thermal correction to Energy 0.177944 Eh
Thermal correction to Enthalpy 0.178889 Eh
Thermal correction to Gibbs Free Energy 0.130277 Eh
Sum of electronic and zero-point Energies -686.711644 Eh
Sum of electronic and thermal Energies -686.700734 Eh
Sum of electronic and thermal Enthalpies -686.699790 Eh
Sum of electronic and thermal Free Energies -686.748401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3258 -1.2856 -0.0081 6.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2715 -76.4026 -88.4416 10.5861 0.0474 -0.0135

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