GENERAL INFO

Title: 000299599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20Cl2F4N2O
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: -2200.38386463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0798 -3.7363 0.5985 3.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6906 -163.3949 -175.5750 1.7349 -2.5777 -5.0939

JOB |

Energies

Energy Value Units
SCF Done: -2200.38381822 Eh
Zero-point correction 0.348197 Eh
Thermal correction to Energy 0.375721 Eh
Thermal correction to Enthalpy 0.376665 Eh
Thermal correction to Gibbs Free Energy 0.290266 Eh
Sum of electronic and zero-point Energies -2200.035621 Eh
Sum of electronic and thermal Energies -2200.008097 Eh
Sum of electronic and thermal Enthalpies -2200.007153 Eh
Sum of electronic and thermal Free Energies -2200.093552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9058 3.7590 0.7370 3.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1839 -162.2475 -175.3715 1.6552 -0.5032 5.2514

Report data Creative Commons License
This HTML file Creative Commons License