GENERAL INFO

Title: 000284624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6O4
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: -532.475144168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.8423 0.0000 0.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6591 -44.0300 -54.8925 -0.0010 -3.9908 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -532.475133050 Eh
Zero-point correction 0.111209 Eh
Thermal correction to Energy 0.121198 Eh
Thermal correction to Enthalpy 0.122142 Eh
Thermal correction to Gibbs Free Energy 0.075337 Eh
Sum of electronic and zero-point Energies -532.363924 Eh
Sum of electronic and thermal Energies -532.353935 Eh
Sum of electronic and thermal Enthalpies -532.352991 Eh
Sum of electronic and thermal Free Energies -532.399796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8424 0.0000 0.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1066 -44.0057 -55.4450 0.0001 4.9332 0.0000

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