GENERAL INFO

Title: 000058845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 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: -1489.48881888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4550 1.3559 0.8387 8.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3549 -112.1244 -110.3597 4.0775 2.6382 -2.8099

JOB |

Energies

Energy Value Units
SCF Done: -1489.48881951 Eh
Zero-point correction 0.141979 Eh
Thermal correction to Energy 0.157014 Eh
Thermal correction to Enthalpy 0.157958 Eh
Thermal correction to Gibbs Free Energy 0.096272 Eh
Sum of electronic and zero-point Energies -1489.346840 Eh
Sum of electronic and thermal Energies -1489.331806 Eh
Sum of electronic and thermal Enthalpies -1489.330862 Eh
Sum of electronic and thermal Free Energies -1489.392548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5826 0.5904 -0.1308 8.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8231 -113.0092 -108.3570 -4.3759 0.7317 0.5578

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