GENERAL INFO

Title: 000147860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 F 3 N 3 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: -1537.94654806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6257 6.2271 -2.0805 7.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8410 -189.4290 -173.6058 -5.0798 -7.6923 -3.6799

JOB |

Energies

Energy Value Units
SCF Done: -1537.94659530 Eh
Zero-point correction 0.383739 Eh
Thermal correction to Energy 0.411773 Eh
Thermal correction to Enthalpy 0.412717 Eh
Thermal correction to Gibbs Free Energy 0.322680 Eh
Sum of electronic and zero-point Energies -1537.562856 Eh
Sum of electronic and thermal Energies -1537.534822 Eh
Sum of electronic and thermal Enthalpies -1537.533878 Eh
Sum of electronic and thermal Free Energies -1537.623915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9681 5.9351 -2.2979 7.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0373 -188.8815 -173.4545 -5.9513 -7.6527 -2.8192

Report data Creative Commons License
This HTML file Creative Commons License