GENERAL INFO

Title: 000079740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 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: -685.673556017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6414 -1.1657 0.0002 1.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8238 -100.1773 -86.7786 4.7094 0.0005 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -685.673555977 Eh
Zero-point correction 0.146136 Eh
Thermal correction to Energy 0.156740 Eh
Thermal correction to Enthalpy 0.157684 Eh
Thermal correction to Gibbs Free Energy 0.109539 Eh
Sum of electronic and zero-point Energies -685.527420 Eh
Sum of electronic and thermal Energies -685.516816 Eh
Sum of electronic and thermal Enthalpies -685.515872 Eh
Sum of electronic and thermal Free Energies -685.564017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6435 1.1646 0.0002 1.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8250 -100.1322 -86.7786 4.7637 -0.0006 0.0014

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