GENERAL INFO

Title: 000283022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12F3NO2
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: -1120.32993334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6533 -0.2717 -1.2948 5.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1024 -123.5466 -115.4593 10.7984 -2.5905 -4.3629

JOB |

Energies

Energy Value Units
SCF Done: -1120.32993277 Eh
Zero-point correction 0.244583 Eh
Thermal correction to Energy 0.262827 Eh
Thermal correction to Enthalpy 0.263772 Eh
Thermal correction to Gibbs Free Energy 0.196893 Eh
Sum of electronic and zero-point Energies -1120.085350 Eh
Sum of electronic and thermal Energies -1120.067105 Eh
Sum of electronic and thermal Enthalpies -1120.066161 Eh
Sum of electronic and thermal Free Energies -1120.133040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7315 0.7349 0.5680 5.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1310 -113.0658 -126.2405 -6.3875 8.8012 1.2914

Report data Creative Commons License
This HTML file Creative Commons License