GENERAL INFO

Title: 000084277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -496.580973500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5559 -3.1082 0.0000 4.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2705 -48.0537 -62.2102 8.6328 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -496.580975754 Eh
Zero-point correction 0.136434 Eh
Thermal correction to Energy 0.145670 Eh
Thermal correction to Enthalpy 0.146614 Eh
Thermal correction to Gibbs Free Energy 0.102097 Eh
Sum of electronic and zero-point Energies -496.444541 Eh
Sum of electronic and thermal Energies -496.435306 Eh
Sum of electronic and thermal Enthalpies -496.434361 Eh
Sum of electronic and thermal Free Energies -496.478878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5247 -3.1436 0.0000 4.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9657 -48.3575 -62.2101 8.0690 0.0002 0.0000

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