GENERAL INFO

Title: 000155444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -575.049946610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5791 3.4413 0.6560 7.4537

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6291 -69.8453 -75.1817 -4.5211 -0.4353 -1.5255

JOB |

Energies

Energy Value Units
SCF Done: -575.049881199 Eh
Zero-point correction 0.188191 Eh
Thermal correction to Energy 0.202164 Eh
Thermal correction to Enthalpy 0.203109 Eh
Thermal correction to Gibbs Free Energy 0.146714 Eh
Sum of electronic and zero-point Energies -574.861690 Eh
Sum of electronic and thermal Energies -574.847717 Eh
Sum of electronic and thermal Enthalpies -574.846773 Eh
Sum of electronic and thermal Free Energies -574.903167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4828 0.2552 3.6709 7.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3700 -74.7195 -71.4711 -0.4805 5.2858 -1.9864

Report data Creative Commons License
This HTML file Creative Commons License