GENERAL INFO

Title: 000074710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41915
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: -457.345669129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4938 -2.3624 0.0022 3.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3547 -54.7597 -53.0953 5.0801 -0.0073 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -457.345673185 Eh
Zero-point correction 0.109048 Eh
Thermal correction to Energy 0.117484 Eh
Thermal correction to Enthalpy 0.118428 Eh
Thermal correction to Gibbs Free Energy 0.075324 Eh
Sum of electronic and zero-point Energies -457.236625 Eh
Sum of electronic and thermal Energies -457.228189 Eh
Sum of electronic and thermal Enthalpies -457.227245 Eh
Sum of electronic and thermal Free Energies -457.270349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3808 2.4762 0.0014 3.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8334 -55.0560 -53.0955 4.1818 0.0072 -0.0004

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