GENERAL INFO

Title: 000121585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 F 1 N 3 O 2
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: -1265.69832507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0322 -0.1551 -1.8865 3.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6223 -165.0310 -167.3225 -2.2252 0.5207 -1.3535

JOB |

Energies

Energy Value Units
SCF Done: -1265.69823860 Eh
Zero-point correction 0.419878 Eh
Thermal correction to Energy 0.445129 Eh
Thermal correction to Enthalpy 0.446073 Eh
Thermal correction to Gibbs Free Energy 0.360799 Eh
Sum of electronic and zero-point Energies -1265.278360 Eh
Sum of electronic and thermal Energies -1265.253110 Eh
Sum of electronic and thermal Enthalpies -1265.252165 Eh
Sum of electronic and thermal Free Energies -1265.337440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0527 -0.0360 -1.8596 3.5747

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4888 -164.6956 -167.4318 -2.2883 -0.1650 1.1118

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