GENERAL INFO

Title: 000216556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15Cl3N2
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: -2031.01718053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1124 2.0916 2.9275 5.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5937 -133.4276 -128.2178 1.2105 1.9277 4.1008

JOB |

Energies

Energy Value Units
SCF Done: -2031.01710473 Eh
Zero-point correction 0.258158 Eh
Thermal correction to Energy 0.278020 Eh
Thermal correction to Enthalpy 0.278964 Eh
Thermal correction to Gibbs Free Energy 0.204934 Eh
Sum of electronic and zero-point Energies -2030.758946 Eh
Sum of electronic and thermal Energies -2030.739084 Eh
Sum of electronic and thermal Enthalpies -2030.738140 Eh
Sum of electronic and thermal Free Energies -2030.812170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5205 -1.7599 2.5151 5.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0010 -133.4887 -128.5801 1.9010 -2.9663 -3.9207

Report data Creative Commons License
This HTML file Creative Commons License