GENERAL INFO

Title: 000262149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28FNO
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: -1121.56587299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9660 -3.1451 0.0274 3.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5861 -160.5199 -149.4503 11.2511 2.0737 2.5530

JOB |

Energies

Energy Value Units
SCF Done: -1121.56591762 Eh
Zero-point correction 0.456294 Eh
Thermal correction to Energy 0.478910 Eh
Thermal correction to Enthalpy 0.479854 Eh
Thermal correction to Gibbs Free Energy 0.402911 Eh
Sum of electronic and zero-point Energies -1121.109624 Eh
Sum of electronic and thermal Energies -1121.087008 Eh
Sum of electronic and thermal Enthalpies -1121.086063 Eh
Sum of electronic and thermal Free Energies -1121.163006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1262 -3.0653 -0.4049 3.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0537 -158.4026 -150.2920 -12.1189 0.4236 -3.8235

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