GENERAL INFO

Title: 000188777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 10 F 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: -1042.77847073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7608 -3.1328 0.0001 3.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0298 -125.7022 -141.9972 -9.0310 0.0006 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1042.77846781 Eh
Zero-point correction 0.245845 Eh
Thermal correction to Energy 0.261660 Eh
Thermal correction to Enthalpy 0.262604 Eh
Thermal correction to Gibbs Free Energy 0.203485 Eh
Sum of electronic and zero-point Energies -1042.532623 Eh
Sum of electronic and thermal Energies -1042.516808 Eh
Sum of electronic and thermal Enthalpies -1042.515863 Eh
Sum of electronic and thermal Free Energies -1042.574983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8124 3.1033 0.0001 3.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1695 -124.9699 -141.9966 -9.0682 -0.0001 -0.0006

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