GENERAL INFO

Title: 000057030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 15 F 2 N 1 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: -1288.76270010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6177 0.0037 -0.6531 3.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5240 -142.6629 -160.8431 11.4624 -6.7855 -10.4642

JOB |

Energies

Energy Value Units
SCF Done: -1288.76271312 Eh
Zero-point correction 0.315421 Eh
Thermal correction to Energy 0.338320 Eh
Thermal correction to Enthalpy 0.339264 Eh
Thermal correction to Gibbs Free Energy 0.261771 Eh
Sum of electronic and zero-point Energies -1288.447293 Eh
Sum of electronic and thermal Energies -1288.424393 Eh
Sum of electronic and thermal Enthalpies -1288.423449 Eh
Sum of electronic and thermal Free Energies -1288.500942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6207 0.1551 -0.6145 3.6758

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0461 -139.2825 -164.3260 12.8924 -4.3457 -5.8218

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