GENERAL INFO

Title: 000063843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -1203.26166289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0704 3.5689 -1.3719 4.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0889 -153.6645 -147.7302 -18.3590 -7.8166 6.9146

JOB |

Energies

Energy Value Units
SCF Done: -1203.26165246 Eh
Zero-point correction 0.350136 Eh
Thermal correction to Energy 0.374359 Eh
Thermal correction to Enthalpy 0.375303 Eh
Thermal correction to Gibbs Free Energy 0.293680 Eh
Sum of electronic and zero-point Energies -1202.911516 Eh
Sum of electronic and thermal Energies -1202.887293 Eh
Sum of electronic and thermal Enthalpies -1202.886349 Eh
Sum of electronic and thermal Free Energies -1202.967973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0885 -3.6689 -1.0398 4.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2423 -154.4998 -146.3645 -17.1758 9.3639 -5.7377

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