GENERAL INFO

Title: 000006990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3189
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: -534.675579993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5728 2.3016 0.1044 2.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1687 -62.3419 -66.3717 13.5487 -0.2034 -1.0950

JOB |

Energies

Energy Value Units
SCF Done: -534.675580921 Eh
Zero-point correction 0.142654 Eh
Thermal correction to Energy 0.152446 Eh
Thermal correction to Enthalpy 0.153390 Eh
Thermal correction to Gibbs Free Energy 0.107784 Eh
Sum of electronic and zero-point Energies -534.532927 Eh
Sum of electronic and thermal Energies -534.523135 Eh
Sum of electronic and thermal Enthalpies -534.522191 Eh
Sum of electronic and thermal Free Energies -534.567797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5240 -2.3364 0.0054 2.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4653 -62.8204 -66.3757 13.4405 -0.0095 0.0004

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