GENERAL INFO

Title: 000069600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -534.650002019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6338 4.0197 0.0011 6.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1918 -61.4609 -66.2862 -0.5580 -0.0025 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -534.650001259 Eh
Zero-point correction 0.143258 Eh
Thermal correction to Energy 0.152934 Eh
Thermal correction to Enthalpy 0.153878 Eh
Thermal correction to Gibbs Free Energy 0.108458 Eh
Sum of electronic and zero-point Energies -534.506743 Eh
Sum of electronic and thermal Energies -534.497067 Eh
Sum of electronic and thermal Enthalpies -534.496123 Eh
Sum of electronic and thermal Free Energies -534.541543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7449 3.8878 0.0017 6.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6034 -61.5195 -66.2863 0.3798 -0.0037 -0.0017

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