GENERAL INFO

Title: 000003398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Cl 1 F 1 N 2 O 3
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: -1628.32329724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0317 0.7493 -1.1091 1.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6849 -139.2597 -161.3156 -13.1692 -14.9544 -10.9560

JOB |

Energies

Energy Value Units
SCF Done: -1628.32330889 Eh
Zero-point correction 0.335493 Eh
Thermal correction to Energy 0.358504 Eh
Thermal correction to Enthalpy 0.359448 Eh
Thermal correction to Gibbs Free Energy 0.282793 Eh
Sum of electronic and zero-point Energies -1627.987816 Eh
Sum of electronic and thermal Energies -1627.964805 Eh
Sum of electronic and thermal Enthalpies -1627.963861 Eh
Sum of electronic and thermal Free Energies -1628.040516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9394 -0.8817 -1.0937 1.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7188 -136.2389 -160.5842 -11.3573 15.6341 6.3098

Report data Creative Commons License
This HTML file Creative Commons License