GENERAL INFO

Title: 000210942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20F3N3O2
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: -1348.62259467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7746 -3.5861 -2.5304 6.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4970 -168.6201 -159.3391 -4.6469 -2.5301 8.2330

JOB |

Energies

Energy Value Units
SCF Done: -1348.62259055 Eh
Zero-point correction 0.364128 Eh
Thermal correction to Energy 0.388461 Eh
Thermal correction to Enthalpy 0.389405 Eh
Thermal correction to Gibbs Free Energy 0.305429 Eh
Sum of electronic and zero-point Energies -1348.258463 Eh
Sum of electronic and thermal Energies -1348.234130 Eh
Sum of electronic and thermal Enthalpies -1348.233186 Eh
Sum of electronic and thermal Free Energies -1348.317162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7628 -3.6483 -2.4631 6.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8435 -168.4701 -159.7434 -5.0408 -2.6027 8.3461

Report data Creative Commons License
This HTML file Creative Commons License