GENERAL INFO

Title: 000299969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClO3
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: -1151.04105832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5710 -2.0332 -2.3645 3.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8932 -92.2879 -101.1048 -1.8674 1.2076 -1.7087

JOB |

Energies

Energy Value Units
SCF Done: -1151.04106311 Eh
Zero-point correction 0.244706 Eh
Thermal correction to Energy 0.261653 Eh
Thermal correction to Enthalpy 0.262597 Eh
Thermal correction to Gibbs Free Energy 0.198830 Eh
Sum of electronic and zero-point Energies -1150.796357 Eh
Sum of electronic and thermal Energies -1150.779411 Eh
Sum of electronic and thermal Enthalpies -1150.778466 Eh
Sum of electronic and thermal Free Energies -1150.842233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3837 0.7925 -2.4258 3.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0581 -96.7598 -101.4647 -6.1507 -0.8546 0.7550

Report data Creative Commons License
This HTML file Creative Commons License