GENERAL INFO

Title: 000177010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105243
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: -532.506729205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1049 -2.6162 0.2099 2.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6866 -60.1752 -55.4637 -10.0897 0.6200 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -532.506732533 Eh
Zero-point correction 0.113521 Eh
Thermal correction to Energy 0.122712 Eh
Thermal correction to Enthalpy 0.123656 Eh
Thermal correction to Gibbs Free Energy 0.077924 Eh
Sum of electronic and zero-point Energies -532.393212 Eh
Sum of electronic and thermal Energies -532.384021 Eh
Sum of electronic and thermal Enthalpies -532.383076 Eh
Sum of electronic and thermal Free Energies -532.428808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0437 2.6497 0.0150 2.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3397 -60.7068 -55.4932 -10.3279 -0.0051 0.0146

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