GENERAL INFO

Title: 000265018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23F2N3O2
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: -1364.84804624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6652 0.5024 1.0647 1.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3038 -169.5224 -168.4663 -11.5118 -7.9236 -9.1542

JOB |

Energies

Energy Value Units
SCF Done: -1364.84800708 Eh
Zero-point correction 0.412352 Eh
Thermal correction to Energy 0.438215 Eh
Thermal correction to Enthalpy 0.439159 Eh
Thermal correction to Gibbs Free Energy 0.351861 Eh
Sum of electronic and zero-point Energies -1364.435655 Eh
Sum of electronic and thermal Energies -1364.409792 Eh
Sum of electronic and thermal Enthalpies -1364.408848 Eh
Sum of electronic and thermal Free Energies -1364.496146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1100 0.6062 1.2029 1.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8641 -163.9110 -168.4665 9.9947 -10.7072 5.2021

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