GENERAL INFO

Title: 000148030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80468
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: -457.293250223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0609 3.1018 -0.6564 5.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8821 -48.7327 -54.7613 -0.1626 2.4136 -3.8065

JOB |

Energies

Energy Value Units
SCF Done: -457.293274264 Eh
Zero-point correction 0.111178 Eh
Thermal correction to Energy 0.118010 Eh
Thermal correction to Enthalpy 0.118954 Eh
Thermal correction to Gibbs Free Energy 0.080021 Eh
Sum of electronic and zero-point Energies -457.182097 Eh
Sum of electronic and thermal Energies -457.175264 Eh
Sum of electronic and thermal Enthalpies -457.174320 Eh
Sum of electronic and thermal Free Energies -457.213253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1341 3.0313 -0.5108 5.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2767 -48.1165 -55.1624 -0.4103 2.4501 -3.3322

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