GENERAL INFO

Title: 000020450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 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: -760.840635650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 7.7256 -0.0001 7.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4261 -86.4172 -91.8740 0.0003 -0.0057 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -760.840635650 Eh
Zero-point correction 0.149206 Eh
Thermal correction to Energy 0.160852 Eh
Thermal correction to Enthalpy 0.161797 Eh
Thermal correction to Gibbs Free Energy 0.111235 Eh
Sum of electronic and zero-point Energies -760.691430 Eh
Sum of electronic and thermal Energies -760.679783 Eh
Sum of electronic and thermal Enthalpies -760.678839 Eh
Sum of electronic and thermal Free Energies -760.729401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 7.7256 0.0001 7.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4260 -86.1282 -91.8740 0.0001 -0.0057 -0.0003

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