GENERAL INFO

Title: 000189884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116796
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: -1490.77392836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2402 0.2862 0.0000 0.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7223 -87.6157 -109.6991 -0.2276 -0.0004 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1490.77394609 Eh
Zero-point correction 0.170118 Eh
Thermal correction to Energy 0.183465 Eh
Thermal correction to Enthalpy 0.184409 Eh
Thermal correction to Gibbs Free Energy 0.128877 Eh
Sum of electronic and zero-point Energies -1490.603828 Eh
Sum of electronic and thermal Energies -1490.590481 Eh
Sum of electronic and thermal Enthalpies -1490.589537 Eh
Sum of electronic and thermal Free Energies -1490.645069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2272 -0.2967 0.0000 0.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9224 -87.5903 -109.6990 -1.7082 0.0004 0.0004

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