GENERAL INFO

Title: 000235665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl2NO
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: -1436.93090424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6726 -1.8394 0.9173 2.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9894 -92.1677 -101.8564 -0.8862 -0.7261 2.8178

JOB |

Energies

Energy Value Units
SCF Done: -1436.93092487 Eh
Zero-point correction 0.188637 Eh
Thermal correction to Energy 0.203117 Eh
Thermal correction to Enthalpy 0.204062 Eh
Thermal correction to Gibbs Free Energy 0.145643 Eh
Sum of electronic and zero-point Energies -1436.742288 Eh
Sum of electronic and thermal Energies -1436.727807 Eh
Sum of electronic and thermal Enthalpies -1436.726863 Eh
Sum of electronic and thermal Free Energies -1436.785282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5303 1.5653 -1.4935 2.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8698 -91.2374 -102.7726 -0.3150 2.5832 1.6816

Report data Creative Commons License
This HTML file Creative Commons License