GENERAL INFO

Title: 000063000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 F 1 N 3 O 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: -1069.63244682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9682 7.1138 0.5444 9.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7772 -128.3311 -126.1724 4.5837 1.2112 0.1272

JOB |

Energies

Energy Value Units
SCF Done: -1069.63244689 Eh
Zero-point correction 0.292233 Eh
Thermal correction to Energy 0.313373 Eh
Thermal correction to Enthalpy 0.314318 Eh
Thermal correction to Gibbs Free Energy 0.240668 Eh
Sum of electronic and zero-point Energies -1069.340214 Eh
Sum of electronic and thermal Energies -1069.319074 Eh
Sum of electronic and thermal Enthalpies -1069.318129 Eh
Sum of electronic and thermal Free Energies -1069.391779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9592 7.1220 -0.5506 9.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3571 -128.8671 -126.2000 -3.4952 1.0818 0.0424

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