GENERAL INFO

Title: 000250898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3Cl3N4
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: -1828.77548468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0551 -3.3898 0.0043 5.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3635 -97.3255 -93.1310 9.0955 -0.0084 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1828.77546643 Eh
Zero-point correction 0.090321 Eh
Thermal correction to Energy 0.101864 Eh
Thermal correction to Enthalpy 0.102808 Eh
Thermal correction to Gibbs Free Energy 0.051104 Eh
Sum of electronic and zero-point Energies -1828.685146 Eh
Sum of electronic and thermal Energies -1828.673602 Eh
Sum of electronic and thermal Enthalpies -1828.672658 Eh
Sum of electronic and thermal Free Energies -1828.724363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8711 -3.5985 0.0003 5.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9546 -95.6385 -93.1309 -9.5535 0.0005 0.0004

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