GENERAL INFO

Title: 000094534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61698
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: -1300.51471638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2826 0.6495 0.0007 2.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9911 -74.7722 -83.7615 6.0084 -0.0038 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1300.51470895 Eh
Zero-point correction 0.140252 Eh
Thermal correction to Energy 0.151785 Eh
Thermal correction to Enthalpy 0.152729 Eh
Thermal correction to Gibbs Free Energy 0.103337 Eh
Sum of electronic and zero-point Energies -1300.374457 Eh
Sum of electronic and thermal Energies -1300.362924 Eh
Sum of electronic and thermal Enthalpies -1300.361979 Eh
Sum of electronic and thermal Free Energies -1300.411372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3026 0.5726 0.0007 2.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0330 -66.9014 -83.7610 7.8476 0.0034 0.0023

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