GENERAL INFO

Title: 000013079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10290
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: -1491.93878567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5409 -3.2645 1.6187 3.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3805 -105.2603 -105.4547 6.3836 -7.8403 -0.5438

JOB |

Energies

Energy Value Units
SCF Done: -1491.93884073 Eh
Zero-point correction 0.191397 Eh
Thermal correction to Energy 0.205816 Eh
Thermal correction to Enthalpy 0.206760 Eh
Thermal correction to Gibbs Free Energy 0.147205 Eh
Sum of electronic and zero-point Energies -1491.747444 Eh
Sum of electronic and thermal Energies -1491.733025 Eh
Sum of electronic and thermal Enthalpies -1491.732081 Eh
Sum of electronic and thermal Free Energies -1491.791636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6127 -3.6233 -0.2662 3.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1940 -103.0007 -104.1736 -8.5619 -5.2479 1.4916

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