GENERAL INFO

Title: 000132319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 F 2 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: -1218.31007815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2046 -2.4945 -0.3134 2.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5516 -152.3821 -156.1880 -1.4164 -10.4235 -6.6898

JOB |

Energies

Energy Value Units
SCF Done: -1218.30994942 Eh
Zero-point correction 0.399422 Eh
Thermal correction to Energy 0.424538 Eh
Thermal correction to Enthalpy 0.425482 Eh
Thermal correction to Gibbs Free Energy 0.339809 Eh
Sum of electronic and zero-point Energies -1217.910528 Eh
Sum of electronic and thermal Energies -1217.885411 Eh
Sum of electronic and thermal Enthalpies -1217.884467 Eh
Sum of electronic and thermal Free Energies -1217.970140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3703 -2.2708 0.8593 2.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7842 -150.1038 -159.2845 -2.1462 -11.0249 4.4729

Report data Creative Commons License
This HTML file Creative Commons License