GENERAL INFO

Title: 000132916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 19 F 1 N 4 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: -1469.64158442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5631 0.5335 1.6345 4.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7981 -158.1817 -194.1272 5.0236 -0.5658 -1.2610

JOB |

Energies

Energy Value Units
SCF Done: -1469.64155761 Eh
Zero-point correction 0.393547 Eh
Thermal correction to Energy 0.418861 Eh
Thermal correction to Enthalpy 0.419806 Eh
Thermal correction to Gibbs Free Energy 0.336813 Eh
Sum of electronic and zero-point Energies -1469.248011 Eh
Sum of electronic and thermal Energies -1469.222696 Eh
Sum of electronic and thermal Enthalpies -1469.221752 Eh
Sum of electronic and thermal Free Energies -1469.304744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5246 0.6930 -1.6818 4.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4425 -158.5752 -193.7528 -4.8614 -1.3605 3.6861

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