GENERAL INFO

Title: 000063327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1344.05109616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1948 -2.7167 2.8938 3.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5449 -164.8265 -171.7682 -10.8764 -2.2649 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -1344.05102384 Eh
Zero-point correction 0.333066 Eh
Thermal correction to Energy 0.356864 Eh
Thermal correction to Enthalpy 0.357808 Eh
Thermal correction to Gibbs Free Energy 0.275689 Eh
Sum of electronic and zero-point Energies -1343.717957 Eh
Sum of electronic and thermal Energies -1343.694160 Eh
Sum of electronic and thermal Enthalpies -1343.693216 Eh
Sum of electronic and thermal Free Energies -1343.775335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1367 -3.2566 -2.2733 3.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5924 -164.8352 -171.4060 10.4705 -4.3605 -1.4455

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