GENERAL INFO

Title: 000074919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41738
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: -457.303509334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -4.3859 0.0011 4.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3432 -55.8501 -53.6333 0.0000 -0.0070 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -457.303509334 Eh
Zero-point correction 0.105681 Eh
Thermal correction to Energy 0.114334 Eh
Thermal correction to Enthalpy 0.115279 Eh
Thermal correction to Gibbs Free Energy 0.071569 Eh
Sum of electronic and zero-point Energies -457.197828 Eh
Sum of electronic and thermal Energies -457.189175 Eh
Sum of electronic and thermal Enthalpies -457.188231 Eh
Sum of electronic and thermal Free Energies -457.231940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -4.3859 -0.0001 4.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3433 -55.6193 -53.6333 0.0000 -0.0073 -0.0010

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