GENERAL INFO

Title: 000214212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22FNO
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: -1003.83142782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3014 -1.3596 0.6077 1.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1318 -139.2032 -135.3046 -0.4185 -1.4337 3.2008

JOB |

Energies

Energy Value Units
SCF Done: -1003.83137859 Eh
Zero-point correction 0.370687 Eh
Thermal correction to Energy 0.391382 Eh
Thermal correction to Enthalpy 0.392326 Eh
Thermal correction to Gibbs Free Energy 0.317538 Eh
Sum of electronic and zero-point Energies -1003.460692 Eh
Sum of electronic and thermal Energies -1003.439996 Eh
Sum of electronic and thermal Enthalpies -1003.439052 Eh
Sum of electronic and thermal Free Energies -1003.513840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2948 1.3184 0.7055 1.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0195 -138.6405 -135.8182 -0.5200 1.5191 -3.4114

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