GENERAL INFO

Title: 000022967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 O 6
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: -912.343002842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0295 0.2105 0.0137 2.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0219 -116.0701 -101.7319 -15.2677 0.6486 -0.5442

JOB |

Energies

Energy Value Units
SCF Done: -912.343002821 Eh
Zero-point correction 0.178092 Eh
Thermal correction to Energy 0.193937 Eh
Thermal correction to Enthalpy 0.194881 Eh
Thermal correction to Gibbs Free Energy 0.132886 Eh
Sum of electronic and zero-point Energies -912.164911 Eh
Sum of electronic and thermal Energies -912.149066 Eh
Sum of electronic and thermal Enthalpies -912.148121 Eh
Sum of electronic and thermal Free Energies -912.210117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0278 -0.2223 0.0425 2.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6296 -116.2538 -101.7557 15.0815 -0.1446 -0.1062

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