GENERAL INFO

Title: 000027524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Cl 1 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: -685.270387636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1683 2.4091 0.0000 2.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0911 -35.1398 -43.8143 5.9106 0.0006 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -685.270386672 Eh
Zero-point correction 0.060401 Eh
Thermal correction to Energy 0.065289 Eh
Thermal correction to Enthalpy 0.066233 Eh
Thermal correction to Gibbs Free Energy 0.031517 Eh
Sum of electronic and zero-point Energies -685.209986 Eh
Sum of electronic and thermal Energies -685.205098 Eh
Sum of electronic and thermal Enthalpies -685.204154 Eh
Sum of electronic and thermal Free Energies -685.238870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2615 -2.3615 0.0000 2.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5372 -35.7559 -43.8143 -7.1764 -0.0005 0.0006

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