GENERAL INFO

Title: 000297556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H2F16O2
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: -2660.78844701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.5369 -0.0002 2.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5757 -237.1821 -241.8992 -0.0001 1.0894 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2660.78845086 Eh
Zero-point correction 0.209644 Eh
Thermal correction to Energy 0.246467 Eh
Thermal correction to Enthalpy 0.247411 Eh
Thermal correction to Gibbs Free Energy 0.136319 Eh
Sum of electronic and zero-point Energies -2660.578807 Eh
Sum of electronic and thermal Energies -2660.541984 Eh
Sum of electronic and thermal Enthalpies -2660.541039 Eh
Sum of electronic and thermal Free Energies -2660.652132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.5369 -0.0001 2.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5919 -237.3825 -241.8832 0.0002 -1.2831 -0.0007

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