GENERAL INFO

Title: 000007070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 2 N 2
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: -1491.99231777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.6020 0.0003 3.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8852 -102.2658 -113.9261 -0.0007 -5.9783 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1491.99231567 Eh
Zero-point correction 0.191967 Eh
Thermal correction to Energy 0.206695 Eh
Thermal correction to Enthalpy 0.207639 Eh
Thermal correction to Gibbs Free Energy 0.149722 Eh
Sum of electronic and zero-point Energies -1491.800349 Eh
Sum of electronic and thermal Energies -1491.785621 Eh
Sum of electronic and thermal Enthalpies -1491.784677 Eh
Sum of electronic and thermal Free Energies -1491.842594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.6020 0.0002 3.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2392 -99.8790 -113.5714 -0.0005 -7.1331 -0.0003

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