GENERAL INFO

Title: 000073012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 F 6 N 6 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: -2002.17404950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5095 -1.2489 -6.7403 7.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.8944 -228.8016 -225.2175 6.0716 2.0611 -7.5128

JOB |

Energies

Energy Value Units
SCF Done: -2002.17400077 Eh
Zero-point correction 0.413783 Eh
Thermal correction to Energy 0.447934 Eh
Thermal correction to Enthalpy 0.448878 Eh
Thermal correction to Gibbs Free Energy 0.339294 Eh
Sum of electronic and zero-point Energies -2001.760218 Eh
Sum of electronic and thermal Energies -2001.726067 Eh
Sum of electronic and thermal Enthalpies -2001.725123 Eh
Sum of electronic and thermal Free Energies -2001.834707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2835 -5.0432 -4.7105 7.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.5436 -234.3941 -219.1905 4.8527 -3.6645 -0.1463

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