GENERAL INFO

Title: 000150006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 F 3 N 5 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: -1379.55703270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8109 5.3178 -0.3991 7.1821

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1195 -133.9643 -160.5843 6.0681 -4.1829 -3.2581

JOB |

Energies

Energy Value Units
SCF Done: -1379.55700117 Eh
Zero-point correction 0.316673 Eh
Thermal correction to Energy 0.341769 Eh
Thermal correction to Enthalpy 0.342714 Eh
Thermal correction to Gibbs Free Energy 0.257220 Eh
Sum of electronic and zero-point Energies -1379.240328 Eh
Sum of electronic and thermal Energies -1379.215232 Eh
Sum of electronic and thermal Enthalpies -1379.214288 Eh
Sum of electronic and thermal Free Energies -1379.299781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8115 5.3282 -0.1977 7.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4759 -133.2550 -160.8982 -6.5126 -3.2030 0.0047

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