GENERAL INFO

Title: 000020765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 3
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: -457.269619626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 3.0972 0.0001 3.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9344 -45.7069 -53.4340 -0.0093 0.0016 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -457.269619626 Eh
Zero-point correction 0.105491 Eh
Thermal correction to Energy 0.115105 Eh
Thermal correction to Enthalpy 0.116049 Eh
Thermal correction to Gibbs Free Energy 0.069866 Eh
Sum of electronic and zero-point Energies -457.164129 Eh
Sum of electronic and thermal Energies -457.154515 Eh
Sum of electronic and thermal Enthalpies -457.153570 Eh
Sum of electronic and thermal Free Energies -457.199753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 -3.0972 0.0001 3.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9344 -45.7485 -53.4340 -0.0063 -0.0016 -0.0002

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