GENERAL INFO

Title: 000254024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Cl2FN3O
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: -1954.64882515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7300 4.8703 -0.2947 6.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4927 -171.6124 -161.4856 9.1747 -0.9349 -0.7298

JOB |

Energies

Energy Value Units
SCF Done: -1954.64881732 Eh
Zero-point correction 0.327408 Eh
Thermal correction to Energy 0.351636 Eh
Thermal correction to Enthalpy 0.352581 Eh
Thermal correction to Gibbs Free Energy 0.267997 Eh
Sum of electronic and zero-point Energies -1954.321409 Eh
Sum of electronic and thermal Energies -1954.297181 Eh
Sum of electronic and thermal Enthalpies -1954.296237 Eh
Sum of electronic and thermal Free Energies -1954.380820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7825 4.8236 -0.3815 6.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4219 -172.3108 -161.4511 13.0261 -1.3287 -0.5112

Report data Creative Commons License
This HTML file Creative Commons License