GENERAL INFO

Title: 000249007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150130
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: -1642.08298048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0636 -0.0001 0.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2947 -69.0675 -70.9044 0.0008 0.0000 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1642.08298048 Eh
Zero-point correction 0.045804 Eh
Thermal correction to Energy 0.053703 Eh
Thermal correction to Enthalpy 0.054647 Eh
Thermal correction to Gibbs Free Energy 0.011457 Eh
Sum of electronic and zero-point Energies -1642.037177 Eh
Sum of electronic and thermal Energies -1642.029277 Eh
Sum of electronic and thermal Enthalpies -1642.028333 Eh
Sum of electronic and thermal Free Energies -1642.071524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0636 0.0001 0.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2947 -69.0111 -70.9044 0.0000 0.0000 -0.0006

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