GENERAL INFO

Title: 000123618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 F 1 N 4
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: -1054.10943076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5471 2.8606 2.5333 4.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8282 -154.7868 -133.4110 -5.4142 4.5105 3.7486

JOB |

Energies

Energy Value Units
SCF Done: -1054.10944670 Eh
Zero-point correction 0.367920 Eh
Thermal correction to Energy 0.388323 Eh
Thermal correction to Enthalpy 0.389268 Eh
Thermal correction to Gibbs Free Energy 0.317012 Eh
Sum of electronic and zero-point Energies -1053.741527 Eh
Sum of electronic and thermal Energies -1053.721123 Eh
Sum of electronic and thermal Enthalpies -1053.720179 Eh
Sum of electronic and thermal Free Energies -1053.792435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6228 -2.3139 2.1817 4.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2907 -145.9609 -134.5318 -8.5963 -6.6129 -3.7340

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