GENERAL INFO

Title: 000237259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4HCl3N2
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: -1642.08297922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7409 1.5478 0.0000 2.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5254 -72.5348 -70.8829 -2.0950 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1642.08296837 Eh
Zero-point correction 0.045643 Eh
Thermal correction to Energy 0.053560 Eh
Thermal correction to Enthalpy 0.054505 Eh
Thermal correction to Gibbs Free Energy 0.011202 Eh
Sum of electronic and zero-point Energies -1642.037326 Eh
Sum of electronic and thermal Energies -1642.029408 Eh
Sum of electronic and thermal Enthalpies -1642.028464 Eh
Sum of electronic and thermal Free Energies -1642.071767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7671 -1.5176 0.0000 2.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9901 -72.0963 -70.8829 2.2120 0.0000 -0.0001

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