GENERAL INFO

Title: 000283901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6O3
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: -457.342328801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4286 2.7488 -0.0090 3.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9573 -49.5549 -50.0588 -10.2953 -0.0069 0.0120

JOB |

Energies

Energy Value Units
SCF Done: -457.342317565 Eh
Zero-point correction 0.108141 Eh
Thermal correction to Energy 0.115747 Eh
Thermal correction to Enthalpy 0.116691 Eh
Thermal correction to Gibbs Free Energy 0.075747 Eh
Sum of electronic and zero-point Energies -457.234176 Eh
Sum of electronic and thermal Energies -457.226570 Eh
Sum of electronic and thermal Enthalpies -457.225626 Eh
Sum of electronic and thermal Free Energies -457.266570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7788 -1.3689 0.0090 3.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6318 -65.1664 -50.0589 10.8049 0.0129 0.0057

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