GENERAL INFO

Title: 000210407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 Cl 2 F 3 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: -2172.67605662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5547 2.9346 0.5540 3.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6760 -170.9069 -166.3856 -1.4558 -15.3993 12.7409

JOB |

Energies

Energy Value Units
SCF Done: -2172.67609438 Eh
Zero-point correction 0.284844 Eh
Thermal correction to Energy 0.309253 Eh
Thermal correction to Enthalpy 0.310197 Eh
Thermal correction to Gibbs Free Energy 0.226191 Eh
Sum of electronic and zero-point Energies -2172.391250 Eh
Sum of electronic and thermal Energies -2172.366841 Eh
Sum of electronic and thermal Enthalpies -2172.365897 Eh
Sum of electronic and thermal Free Energies -2172.449903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5228 2.3973 -1.8097 3.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5914 -156.0862 -182.6305 -13.0911 -11.9423 0.4603

Report data Creative Commons License
This HTML file Creative Commons License