GENERAL INFO

Title: 000060547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 F 1 N 3
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: -998.812068469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3240 4.5756 1.3023 5.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2590 -126.3434 -134.2600 13.5286 16.8736 -0.4286

JOB |

Energies

Energy Value Units
SCF Done: -998.812043171 Eh
Zero-point correction 0.350283 Eh
Thermal correction to Energy 0.369905 Eh
Thermal correction to Enthalpy 0.370849 Eh
Thermal correction to Gibbs Free Energy 0.299010 Eh
Sum of electronic and zero-point Energies -998.461761 Eh
Sum of electronic and thermal Energies -998.442138 Eh
Sum of electronic and thermal Enthalpies -998.441194 Eh
Sum of electronic and thermal Free Energies -998.513033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1411 -4.7286 -1.2060 5.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6567 -125.9214 -133.7975 -12.5849 -16.3004 0.1643

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