GENERAL INFO

Title: 000134354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 F 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: -952.106174905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5753 0.8422 -0.6827 10.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8347 -125.6344 -136.0279 9.3749 -3.3096 -1.0192

JOB |

Energies

Energy Value Units
SCF Done: -952.106166756 Eh
Zero-point correction 0.413723 Eh
Thermal correction to Energy 0.438452 Eh
Thermal correction to Enthalpy 0.439396 Eh
Thermal correction to Gibbs Free Energy 0.357701 Eh
Sum of electronic and zero-point Energies -951.692444 Eh
Sum of electronic and thermal Energies -951.667715 Eh
Sum of electronic and thermal Enthalpies -951.666770 Eh
Sum of electronic and thermal Free Energies -951.748466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5731 -0.8305 -0.7302 10.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8690 -125.6087 -136.0774 9.4416 3.6163 0.8892

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