GENERAL INFO

Title: 000060464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 F 2 N 4 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: -1379.88286864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6827 -3.8428 0.7507 6.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8099 -152.5698 -163.0604 3.6804 6.1203 2.8081

JOB |

Energies

Energy Value Units
SCF Done: -1379.88283232 Eh
Zero-point correction 0.391151 Eh
Thermal correction to Energy 0.417706 Eh
Thermal correction to Enthalpy 0.418650 Eh
Thermal correction to Gibbs Free Energy 0.333883 Eh
Sum of electronic and zero-point Energies -1379.491681 Eh
Sum of electronic and thermal Energies -1379.465127 Eh
Sum of electronic and thermal Enthalpies -1379.464182 Eh
Sum of electronic and thermal Free Energies -1379.548950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7248 3.6962 -1.1272 6.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8912 -151.9621 -163.2981 -4.1037 -5.6207 1.9003

Report data Creative Commons License
This HTML file Creative Commons License