GENERAL INFO

Title: 000259617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22FNO
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: -1079.91489354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8236 0.6836 0.0036 1.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0684 -136.5551 -136.7681 6.3513 -3.5481 1.2948

JOB |

Energies

Energy Value Units
SCF Done: -1079.91496463 Eh
Zero-point correction 0.379255 Eh
Thermal correction to Energy 0.402094 Eh
Thermal correction to Enthalpy 0.403038 Eh
Thermal correction to Gibbs Free Energy 0.326789 Eh
Sum of electronic and zero-point Energies -1079.535709 Eh
Sum of electronic and thermal Energies -1079.512871 Eh
Sum of electronic and thermal Enthalpies -1079.511927 Eh
Sum of electronic and thermal Free Energies -1079.588175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8062 -0.7256 0.0649 1.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9082 -136.3585 -136.6765 6.3545 3.3797 -1.2569

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