GENERAL INFO

Title: 000003369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 F 1 N 2 O 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: -1360.30121860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9152 -3.9997 -2.3784 4.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8034 -150.9987 -123.9735 -3.8755 1.5860 4.4828

JOB |

Energies

Energy Value Units
SCF Done: -1360.30121325 Eh
Zero-point correction 0.242016 Eh
Thermal correction to Energy 0.259790 Eh
Thermal correction to Enthalpy 0.260734 Eh
Thermal correction to Gibbs Free Energy 0.195423 Eh
Sum of electronic and zero-point Energies -1360.059198 Eh
Sum of electronic and thermal Energies -1360.041424 Eh
Sum of electronic and thermal Enthalpies -1360.040479 Eh
Sum of electronic and thermal Free Energies -1360.105790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9481 3.7723 2.7136 4.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0706 -153.4550 -123.0406 3.6489 -1.7613 1.4119

Report data Creative Commons License
This HTML file Creative Commons License