GENERAL INFO

Title: 000068117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -573.897503056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0679 -4.3997 0.5134 4.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1079 -72.9573 -72.4621 4.5584 0.7009 -0.1178

JOB |

Energies

Energy Value Units
SCF Done: -573.897519519 Eh
Zero-point correction 0.170822 Eh
Thermal correction to Energy 0.181957 Eh
Thermal correction to Enthalpy 0.182901 Eh
Thermal correction to Gibbs Free Energy 0.133721 Eh
Sum of electronic and zero-point Energies -573.726697 Eh
Sum of electronic and thermal Energies -573.715563 Eh
Sum of electronic and thermal Enthalpies -573.714619 Eh
Sum of electronic and thermal Free Energies -573.763799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0742 4.4268 0.0066 4.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2556 -71.9579 -72.5711 4.4846 -0.0009 -0.0151

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