GENERAL INFO

Title: 000187056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111947
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: -575.070152430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1097 -1.1089 -1.5206 2.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2259 -62.8067 -73.6158 -2.0143 0.7712 -3.5649

JOB |

Energies

Energy Value Units
SCF Done: -575.070102720 Eh
Zero-point correction 0.193826 Eh
Thermal correction to Energy 0.206140 Eh
Thermal correction to Enthalpy 0.207084 Eh
Thermal correction to Gibbs Free Energy 0.155474 Eh
Sum of electronic and zero-point Energies -574.876277 Eh
Sum of electronic and thermal Energies -574.863963 Eh
Sum of electronic and thermal Enthalpies -574.863019 Eh
Sum of electronic and thermal Free Energies -574.914628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1973 1.2626 1.3218 2.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8409 -63.8715 -72.7819 2.1036 -0.9327 -4.6033

Report data Creative Commons License
This HTML file Creative Commons License