GENERAL INFO

Title: 000295360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18F6N4O2
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: -1853.71977015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4574 -0.4695 -0.0006 0.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0621 -159.8800 -211.3932 -2.6170 0.1651 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -1853.71977113 Eh
Zero-point correction 0.376999 Eh
Thermal correction to Energy 0.406632 Eh
Thermal correction to Enthalpy 0.407576 Eh
Thermal correction to Gibbs Free Energy 0.312886 Eh
Sum of electronic and zero-point Energies -1853.342772 Eh
Sum of electronic and thermal Energies -1853.313139 Eh
Sum of electronic and thermal Enthalpies -1853.312195 Eh
Sum of electronic and thermal Free Energies -1853.406885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4581 0.4687 -0.0006 0.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0628 -159.9494 -211.3932 -2.6613 -0.1651 -0.0037

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