GENERAL INFO

Title: 000014357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -762.078930078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7021 -90.2688 -94.1393 -16.2490 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -762.078939755 Eh
Zero-point correction 0.172305 Eh
Thermal correction to Energy 0.185171 Eh
Thermal correction to Enthalpy 0.186115 Eh
Thermal correction to Gibbs Free Energy 0.132129 Eh
Sum of electronic and zero-point Energies -761.906635 Eh
Sum of electronic and thermal Energies -761.893769 Eh
Sum of electronic and thermal Enthalpies -761.892825 Eh
Sum of electronic and thermal Free Energies -761.946811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4614 -90.5091 -94.1395 16.1837 0.0000 0.0000

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