GENERAL INFO

Title: 000152811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 F 1 O 2
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: -1105.78124953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6231 1.7337 -0.2628 1.8610

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.0221 -147.2028 -152.5464 10.6500 29.3687 -2.1420

JOB |

Energies

Energy Value Units
SCF Done: -1105.78125211 Eh
Zero-point correction 0.483249 Eh
Thermal correction to Energy 0.507294 Eh
Thermal correction to Enthalpy 0.508238 Eh
Thermal correction to Gibbs Free Energy 0.430151 Eh
Sum of electronic and zero-point Energies -1105.298003 Eh
Sum of electronic and thermal Energies -1105.273959 Eh
Sum of electronic and thermal Enthalpies -1105.273014 Eh
Sum of electronic and thermal Free Energies -1105.351101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6179 1.7331 -0.2788 1.8610

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.9235 -147.0946 -152.7972 10.5049 29.6589 -2.1983

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