GENERAL INFO

Title: 000034596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 F 3 N 2
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: -1068.15006597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6130 -0.1111 -0.3316 6.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0919 -117.3316 -132.5142 4.9501 3.1893 -1.8650

JOB |

Energies

Energy Value Units
SCF Done: -1068.15003467 Eh
Zero-point correction 0.349551 Eh
Thermal correction to Energy 0.370583 Eh
Thermal correction to Enthalpy 0.371528 Eh
Thermal correction to Gibbs Free Energy 0.298314 Eh
Sum of electronic and zero-point Energies -1067.800483 Eh
Sum of electronic and thermal Energies -1067.779451 Eh
Sum of electronic and thermal Enthalpies -1067.778507 Eh
Sum of electronic and thermal Free Energies -1067.851721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6093 0.2860 -0.3059 6.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2601 -117.5563 -132.5442 5.5646 -3.0812 1.6082

Report data Creative Commons License
This HTML file Creative Commons License