GENERAL INFO

Title: 000045045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 2 N 2 O 1
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: -1492.22887236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6197 -3.6732 -1.0943 3.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5256 -110.5805 -104.6672 -2.2793 -4.0611 -0.0583

JOB |

Energies

Energy Value Units
SCF Done: -1492.22885836 Eh
Zero-point correction 0.206211 Eh
Thermal correction to Energy 0.222093 Eh
Thermal correction to Enthalpy 0.223037 Eh
Thermal correction to Gibbs Free Energy 0.160328 Eh
Sum of electronic and zero-point Energies -1492.022648 Eh
Sum of electronic and thermal Energies -1492.006766 Eh
Sum of electronic and thermal Enthalpies -1492.005821 Eh
Sum of electronic and thermal Free Energies -1492.068530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5435 3.7723 -0.7392 3.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7213 -111.5213 -104.8140 -3.4873 3.7868 -0.3016

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