GENERAL INFO

Title: 000297290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Cl3N2
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: -1874.00265645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3332 2.6757 -0.1419 5.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0350 -96.5922 -112.7217 3.6424 -0.7130 0.5259

JOB |

Energies

Energy Value Units
SCF Done: -1874.00262049 Eh
Zero-point correction 0.147474 Eh
Thermal correction to Energy 0.160948 Eh
Thermal correction to Enthalpy 0.161892 Eh
Thermal correction to Gibbs Free Energy 0.102947 Eh
Sum of electronic and zero-point Energies -1873.855146 Eh
Sum of electronic and thermal Energies -1873.841673 Eh
Sum of electronic and thermal Enthalpies -1873.840728 Eh
Sum of electronic and thermal Free Energies -1873.899673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4385 -2.4962 -0.1512 5.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9730 -95.7166 -112.7209 0.6935 0.6312 -0.2684

Report data Creative Commons License
This HTML file Creative Commons License