GENERAL INFO

Title: 000075974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47600
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: -457.333524327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0241 1.5339 0.4285 1.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8996 -50.3830 -55.1292 -1.1787 -0.8262 -4.1349

JOB |

Energies

Energy Value Units
SCF Done: -457.333516198 Eh
Zero-point correction 0.109469 Eh
Thermal correction to Energy 0.117637 Eh
Thermal correction to Enthalpy 0.118582 Eh
Thermal correction to Gibbs Free Energy 0.074698 Eh
Sum of electronic and zero-point Energies -457.224047 Eh
Sum of electronic and thermal Energies -457.215879 Eh
Sum of electronic and thermal Enthalpies -457.214935 Eh
Sum of electronic and thermal Free Energies -457.258818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0612 1.4071 -0.7434 1.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8979 -48.9968 -56.5686 0.5623 -1.2347 2.8207

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