GENERAL INFO

Title: 000262720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6HCl3N4
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: -1827.55952032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1148 -1.0622 0.0001 1.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3136 -99.0988 -91.6106 3.9337 -0.0006 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1827.55947189 Eh
Zero-point correction 0.067308 Eh
Thermal correction to Energy 0.077737 Eh
Thermal correction to Enthalpy 0.078681 Eh
Thermal correction to Gibbs Free Energy 0.029265 Eh
Sum of electronic and zero-point Energies -1827.492163 Eh
Sum of electronic and thermal Energies -1827.481735 Eh
Sum of electronic and thermal Enthalpies -1827.480791 Eh
Sum of electronic and thermal Free Energies -1827.530207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5872 -1.4232 0.0001 1.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8667 -95.7358 -91.6097 2.5218 -0.0008 0.0002

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