GENERAL INFO

Title: 000055463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 F 1 N 4 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: -1319.75679319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2108 2.2937 1.3738 8.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3732 -158.4509 -168.4485 4.7672 2.6859 5.5204

JOB |

Energies

Energy Value Units
SCF Done: -1319.75668131 Eh
Zero-point correction 0.415871 Eh
Thermal correction to Energy 0.440247 Eh
Thermal correction to Enthalpy 0.441191 Eh
Thermal correction to Gibbs Free Energy 0.359611 Eh
Sum of electronic and zero-point Energies -1319.340811 Eh
Sum of electronic and thermal Energies -1319.316435 Eh
Sum of electronic and thermal Enthalpies -1319.315491 Eh
Sum of electronic and thermal Free Energies -1319.397071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9353 -3.4035 0.1348 8.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9635 -157.3498 -170.3470 7.7153 -0.7009 -2.7825

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