GENERAL INFO

Title: 000122985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 2 N 2 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: -1718.49568142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0071 3.0457 -0.9537 7.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2010 -134.4588 -122.5471 -12.0036 2.4838 -0.8600

JOB |

Energies

Energy Value Units
SCF Done: -1718.49569874 Eh
Zero-point correction 0.226606 Eh
Thermal correction to Energy 0.244597 Eh
Thermal correction to Enthalpy 0.245541 Eh
Thermal correction to Gibbs Free Energy 0.177048 Eh
Sum of electronic and zero-point Energies -1718.269092 Eh
Sum of electronic and thermal Energies -1718.251102 Eh
Sum of electronic and thermal Enthalpies -1718.250158 Eh
Sum of electronic and thermal Free Energies -1718.318651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0389 -2.9143 1.1164 7.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7559 -133.3090 -122.5587 12.1334 -3.9117 -0.6459

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