GENERAL INFO

Title: 000184908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 3 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: -1665.33941382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8355 0.5979 0.0004 1.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3097 -66.7518 -81.8758 4.3839 0.0008 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1665.33940088 Eh
Zero-point correction 0.086840 Eh
Thermal correction to Energy 0.096388 Eh
Thermal correction to Enthalpy 0.097333 Eh
Thermal correction to Gibbs Free Energy 0.051179 Eh
Sum of electronic and zero-point Energies -1665.252561 Eh
Sum of electronic and thermal Energies -1665.243012 Eh
Sum of electronic and thermal Enthalpies -1665.242068 Eh
Sum of electronic and thermal Free Energies -1665.288222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7899 0.7233 -0.0004 1.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3385 -66.4202 -81.8759 -3.1274 0.0007 -0.0015

Report data Creative Commons License
This HTML file Creative Commons License