GENERAL INFO

Title: 000213875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27FN2O2
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: -1212.73002260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4381 0.0761 -2.5959 2.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0463 -145.1312 -163.8505 -21.2693 1.3981 -5.7050

JOB |

Energies

Energy Value Units
SCF Done: -1212.72984229 Eh
Zero-point correction 0.445790 Eh
Thermal correction to Energy 0.470672 Eh
Thermal correction to Enthalpy 0.471616 Eh
Thermal correction to Gibbs Free Energy 0.386932 Eh
Sum of electronic and zero-point Energies -1212.284052 Eh
Sum of electronic and thermal Energies -1212.259170 Eh
Sum of electronic and thermal Enthalpies -1212.258226 Eh
Sum of electronic and thermal Free Energies -1212.342910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3321 -0.1128 -2.6505 2.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3182 -146.5301 -163.3164 -21.6844 3.3899 -6.0103

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