GENERAL INFO

Title: 000094535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1300.51038250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -4.5052 0.4411 4.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4484 -70.6079 -83.5229 0.0001 0.0007 -1.2711

JOB |

Energies

Energy Value Units
SCF Done: -1300.51038438 Eh
Zero-point correction 0.139834 Eh
Thermal correction to Energy 0.151677 Eh
Thermal correction to Enthalpy 0.152621 Eh
Thermal correction to Gibbs Free Energy 0.101921 Eh
Sum of electronic and zero-point Energies -1300.370550 Eh
Sum of electronic and thermal Energies -1300.358707 Eh
Sum of electronic and thermal Enthalpies -1300.357763 Eh
Sum of electronic and thermal Free Energies -1300.408463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.5096 0.3934 4.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4484 -68.1404 -83.5567 0.0001 -0.0005 1.1934

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