GENERAL INFO

Title: 000287572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13ClO2
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: -884.434260025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4099 -1.9158 -2.2533 2.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7826 -71.9541 -70.7634 -2.4786 -1.3492 2.7787

JOB |

Energies

Energy Value Units
SCF Done: -884.434241083 Eh
Zero-point correction 0.189791 Eh
Thermal correction to Energy 0.202330 Eh
Thermal correction to Enthalpy 0.203274 Eh
Thermal correction to Gibbs Free Energy 0.150586 Eh
Sum of electronic and zero-point Energies -884.244450 Eh
Sum of electronic and thermal Energies -884.231911 Eh
Sum of electronic and thermal Enthalpies -884.230967 Eh
Sum of electronic and thermal Free Energies -884.283656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0811 -1.5047 -2.5781 2.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7817 -71.8840 -71.2102 -3.1715 0.2508 2.3405

Report data Creative Commons License
This HTML file Creative Commons License