GENERAL INFO

Title: 000235673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31FO3
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: -1180.93482295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8780 -0.6257 1.1602 5.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9327 -151.4236 -155.5438 -1.7031 -23.6933 -5.4014

JOB |

Energies

Energy Value Units
SCF Done: -1180.93484807 Eh
Zero-point correction 0.485489 Eh
Thermal correction to Energy 0.511182 Eh
Thermal correction to Enthalpy 0.512127 Eh
Thermal correction to Gibbs Free Energy 0.432598 Eh
Sum of electronic and zero-point Energies -1180.449359 Eh
Sum of electronic and thermal Energies -1180.423666 Eh
Sum of electronic and thermal Enthalpies -1180.422722 Eh
Sum of electronic and thermal Free Energies -1180.502250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8682 0.5988 1.2130 5.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7209 -151.1339 -156.4651 -1.9617 24.4741 5.6546

Report data Creative Commons License
This HTML file Creative Commons License