GENERAL INFO

Title: 000063678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 F 2 N 2 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: -1305.97727070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3905 -1.3133 -0.6792 2.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7566 -147.2201 -156.6051 8.7305 -7.5630 15.6497

JOB |

Energies

Energy Value Units
SCF Done: -1305.97726735 Eh
Zero-point correction 0.327858 Eh
Thermal correction to Energy 0.350641 Eh
Thermal correction to Enthalpy 0.351586 Eh
Thermal correction to Gibbs Free Energy 0.272195 Eh
Sum of electronic and zero-point Energies -1305.649409 Eh
Sum of electronic and thermal Energies -1305.626626 Eh
Sum of electronic and thermal Enthalpies -1305.625682 Eh
Sum of electronic and thermal Free Energies -1305.705072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3143 -1.5450 0.0546 2.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9742 -137.6778 -166.9333 -6.4829 -10.2482 -6.7644

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