GENERAL INFO

Title: 000278412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19FN2O
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: -1132.90994082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1078 0.9818 1.1349 5.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9175 -150.1671 -149.6151 7.8264 10.2445 7.8402

JOB |

Energies

Energy Value Units
SCF Done: -1132.90993506 Eh
Zero-point correction 0.354864 Eh
Thermal correction to Energy 0.377085 Eh
Thermal correction to Enthalpy 0.378029 Eh
Thermal correction to Gibbs Free Energy 0.299939 Eh
Sum of electronic and zero-point Energies -1132.555071 Eh
Sum of electronic and thermal Energies -1132.532850 Eh
Sum of electronic and thermal Enthalpies -1132.531906 Eh
Sum of electronic and thermal Free Energies -1132.609996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0938 -0.9268 -1.2392 5.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2823 -150.5065 -149.2707 -7.5552 -9.9362 7.7746

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