GENERAL INFO

Title: 000027510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -495.366825723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2576 -2.8951 0.2194 6.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7168 -45.3353 -60.2421 -7.1753 -0.4407 -0.2189

JOB |

Energies

Energy Value Units
SCF Done: -495.366824540 Eh
Zero-point correction 0.114804 Eh
Thermal correction to Energy 0.123595 Eh
Thermal correction to Enthalpy 0.124540 Eh
Thermal correction to Gibbs Free Energy 0.081113 Eh
Sum of electronic and zero-point Energies -495.252020 Eh
Sum of electronic and thermal Energies -495.243229 Eh
Sum of electronic and thermal Enthalpies -495.242285 Eh
Sum of electronic and thermal Free Energies -495.285711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3204 2.7865 0.0452 6.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1400 -45.7413 -60.2202 -7.4123 -0.1393 0.1013

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