GENERAL INFO

Title: 000023750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -1490.71283273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0004 0.0008 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8290 -104.7753 -110.5787 -8.3736 0.7363 -0.0741

JOB |

Energies

Energy Value Units
SCF Done: -1490.71274970 Eh
Zero-point correction 0.167184 Eh
Thermal correction to Energy 0.180914 Eh
Thermal correction to Enthalpy 0.181858 Eh
Thermal correction to Gibbs Free Energy 0.124159 Eh
Sum of electronic and zero-point Energies -1490.545566 Eh
Sum of electronic and thermal Energies -1490.531836 Eh
Sum of electronic and thermal Enthalpies -1490.530891 Eh
Sum of electronic and thermal Free Energies -1490.588590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0002 0.0008 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0464 -99.5413 -110.5945 -14.3072 0.0042 0.0025

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