GENERAL INFO

Title: 000012980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -532.413343678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.4516 0.0004 2.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8455 -59.3498 -62.5022 -0.0020 -7.9236 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -532.413339316 Eh
Zero-point correction 0.110122 Eh
Thermal correction to Energy 0.121557 Eh
Thermal correction to Enthalpy 0.122501 Eh
Thermal correction to Gibbs Free Energy 0.070752 Eh
Sum of electronic and zero-point Energies -532.303217 Eh
Sum of electronic and thermal Energies -532.291782 Eh
Sum of electronic and thermal Enthalpies -532.290838 Eh
Sum of electronic and thermal Free Energies -532.342587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.4516 -0.0111 2.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3617 -60.2568 -61.9860 -0.0443 8.8801 0.0077

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