GENERAL INFO

Title: 000242284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9Cl2N
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: -1208.27854358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5050 -0.4003 -0.4173 0.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4127 -66.5512 -67.6829 -6.8159 2.1063 -0.6869

JOB |

Energies

Energy Value Units
SCF Done: -1208.27854139 Eh
Zero-point correction 0.137432 Eh
Thermal correction to Energy 0.148159 Eh
Thermal correction to Enthalpy 0.149103 Eh
Thermal correction to Gibbs Free Energy 0.098663 Eh
Sum of electronic and zero-point Energies -1208.141109 Eh
Sum of electronic and thermal Energies -1208.130382 Eh
Sum of electronic and thermal Enthalpies -1208.129438 Eh
Sum of electronic and thermal Free Energies -1208.179879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3777 -0.6538 -0.1392 0.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7723 -64.2082 -65.4985 -2.6745 1.5471 -3.0990

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