GENERAL INFO

Title: 000063786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 F 4 N 2 O 1
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: -1237.70391850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 4.0350 -2.6856 4.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1900 -144.1258 -130.2833 -4.4044 -14.3894 0.2652

JOB |

Energies

Energy Value Units
SCF Done: -1237.70391771 Eh
Zero-point correction 0.254413 Eh
Thermal correction to Energy 0.275026 Eh
Thermal correction to Enthalpy 0.275971 Eh
Thermal correction to Gibbs Free Energy 0.201714 Eh
Sum of electronic and zero-point Energies -1237.449504 Eh
Sum of electronic and thermal Energies -1237.428891 Eh
Sum of electronic and thermal Enthalpies -1237.427947 Eh
Sum of electronic and thermal Free Energies -1237.502203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0071 3.8110 2.9950 4.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7934 -143.8434 -129.6629 5.9243 -13.3838 -1.4481

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