GENERAL INFO

Title: 000018177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Cl 2 N 1
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: -1051.29836503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5851 0.0002 1.7371 2.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0467 -42.5291 -39.8240 -0.0003 -0.1696 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1051.29836114 Eh
Zero-point correction 0.026494 Eh
Thermal correction to Energy 0.031792 Eh
Thermal correction to Enthalpy 0.032736 Eh
Thermal correction to Gibbs Free Energy -0.003466 Eh
Sum of electronic and zero-point Energies -1051.271867 Eh
Sum of electronic and thermal Energies -1051.266570 Eh
Sum of electronic and thermal Enthalpies -1051.265625 Eh
Sum of electronic and thermal Free Energies -1051.301827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5154 0.0048 1.7982 2.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5379 -42.5293 -39.7282 0.0272 1.3814 -0.0048

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