GENERAL INFO

Title: 000008369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8765
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: -457.313371708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4189 -2.2999 -0.2024 5.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4720 -48.5157 -53.1211 13.4000 0.7552 -0.0315

JOB |

Energies

Energy Value Units
SCF Done: -457.313360913 Eh
Zero-point correction 0.108459 Eh
Thermal correction to Energy 0.117006 Eh
Thermal correction to Enthalpy 0.117950 Eh
Thermal correction to Gibbs Free Energy 0.074795 Eh
Sum of electronic and zero-point Energies -457.204902 Eh
Sum of electronic and thermal Energies -457.196355 Eh
Sum of electronic and thermal Enthalpies -457.195410 Eh
Sum of electronic and thermal Free Energies -457.238566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3547 2.4539 0.0035 5.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5386 -49.0567 -53.1040 13.4933 0.0039 -0.0096

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