GENERAL INFO

Title: 000298350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12Cl2N2
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: -1264.78532399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 0.0017 0.0008 0.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9389 -75.2694 -73.6444 -11.9159 0.2958 -1.9182

JOB |

Energies

Energy Value Units
SCF Done: -1264.78536993 Eh
Zero-point correction 0.173943 Eh
Thermal correction to Energy 0.186897 Eh
Thermal correction to Enthalpy 0.187842 Eh
Thermal correction to Gibbs Free Energy 0.134185 Eh
Sum of electronic and zero-point Energies -1264.611426 Eh
Sum of electronic and thermal Energies -1264.598472 Eh
Sum of electronic and thermal Enthalpies -1264.597528 Eh
Sum of electronic and thermal Free Energies -1264.651185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -0.0018 0.0011 0.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1597 -72.8520 -73.8414 -11.7376 0.4288 1.1088

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