GENERAL INFO

Title: 000026973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -1304.02730147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5407 3.2735 1.5254 3.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9036 -76.6062 -81.8943 0.7637 -0.3702 0.8807

JOB |

Energies

Energy Value Units
SCF Done: -1304.02728855 Eh
Zero-point correction 0.204205 Eh
Thermal correction to Energy 0.218486 Eh
Thermal correction to Enthalpy 0.219430 Eh
Thermal correction to Gibbs Free Energy 0.160601 Eh
Sum of electronic and zero-point Energies -1303.823084 Eh
Sum of electronic and thermal Energies -1303.808803 Eh
Sum of electronic and thermal Enthalpies -1303.807859 Eh
Sum of electronic and thermal Free Energies -1303.866687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6517 3.2397 1.5542 3.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8144 -74.7856 -81.9754 1.6588 0.2679 1.2649

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