GENERAL INFO

Title: 000185755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 1 Cl 4 N 1
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: -2161.52708794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3157 -0.3687 0.0000 2.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7218 -92.4952 -95.3503 -1.9125 -0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2161.52710406 Eh
Zero-point correction 0.058566 Eh
Thermal correction to Energy 0.069846 Eh
Thermal correction to Enthalpy 0.070790 Eh
Thermal correction to Gibbs Free Energy 0.019675 Eh
Sum of electronic and zero-point Energies -2161.468538 Eh
Sum of electronic and thermal Energies -2161.457258 Eh
Sum of electronic and thermal Enthalpies -2161.456314 Eh
Sum of electronic and thermal Free Energies -2161.507429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2747 -0.5694 0.0000 2.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9669 -97.1138 -95.3504 8.9444 0.0003 0.0000

Report data Creative Commons License
This HTML file Creative Commons License