GENERAL INFO

Title: 000214027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31FN2O2
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: -1253.16856199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9453 0.0624 -2.7377 2.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1209 -161.3788 -161.9204 -5.3595 -9.2363 -6.6388

JOB |

Energies

Energy Value Units
SCF Done: -1253.16857849 Eh
Zero-point correction 0.496232 Eh
Thermal correction to Energy 0.524296 Eh
Thermal correction to Enthalpy 0.525240 Eh
Thermal correction to Gibbs Free Energy 0.431642 Eh
Sum of electronic and zero-point Energies -1252.672346 Eh
Sum of electronic and thermal Energies -1252.644282 Eh
Sum of electronic and thermal Enthalpies -1252.643338 Eh
Sum of electronic and thermal Free Energies -1252.736936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1245 -2.4136 -1.1403 2.8966

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2345 -155.2262 -167.4433 4.9039 9.0690 -3.7885

Report data Creative Commons License
This HTML file Creative Commons License