GENERAL INFO

Title: 000143367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 F 1 N 1 O 1
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: -965.768885245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5056 0.6538 -2.1173 5.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5863 -133.5507 -122.4280 0.1648 -4.7926 1.7710

JOB |

Energies

Energy Value Units
SCF Done: -965.768883999 Eh
Zero-point correction 0.361333 Eh
Thermal correction to Energy 0.383264 Eh
Thermal correction to Enthalpy 0.384208 Eh
Thermal correction to Gibbs Free Energy 0.306157 Eh
Sum of electronic and zero-point Energies -965.407551 Eh
Sum of electronic and thermal Energies -965.385620 Eh
Sum of electronic and thermal Enthalpies -965.384676 Eh
Sum of electronic and thermal Free Energies -965.462727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5088 -2.1452 -0.5252 5.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3539 -122.1605 -133.7538 -4.1601 -0.0583 -1.7892

Report data Creative Commons License
This HTML file Creative Commons License