GENERAL INFO

Title: 000026564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1004.20059661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0257 -3.0307 -3.0780 7.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4214 -119.7536 -117.9352 3.8076 3.1153 11.1076

JOB |

Energies

Energy Value Units
SCF Done: -1004.20048305 Eh
Zero-point correction 0.385706 Eh
Thermal correction to Energy 0.404548 Eh
Thermal correction to Enthalpy 0.405492 Eh
Thermal correction to Gibbs Free Energy 0.337626 Eh
Sum of electronic and zero-point Energies -1003.814777 Eh
Sum of electronic and thermal Energies -1003.795935 Eh
Sum of electronic and thermal Enthalpies -1003.794991 Eh
Sum of electronic and thermal Free Energies -1003.862857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9299 4.3616 0.1276 7.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7238 -106.8049 -129.7471 -6.1670 -1.8939 2.3094

Report data Creative Commons License
This HTML file Creative Commons License