GENERAL INFO

Title: 000039879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -613.163565314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7961 -0.5033 -0.2409 0.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8663 -69.9048 -75.3491 -2.0971 1.3638 0.5869

JOB |

Energies

Energy Value Units
SCF Done: -613.163578704 Eh
Zero-point correction 0.198582 Eh
Thermal correction to Energy 0.211950 Eh
Thermal correction to Enthalpy 0.212894 Eh
Thermal correction to Gibbs Free Energy 0.156585 Eh
Sum of electronic and zero-point Energies -612.964997 Eh
Sum of electronic and thermal Energies -612.951629 Eh
Sum of electronic and thermal Enthalpies -612.950685 Eh
Sum of electronic and thermal Free Energies -613.006994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6865 -0.6627 0.1862 0.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7059 -69.0835 -75.2989 1.1166 1.5824 0.0632

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