GENERAL INFO

Title: 000150429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -738.287448832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0386 -0.0922 0.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9081 -75.8916 -94.4610 0.0005 -0.0004 -2.3277

JOB |

Energies

Energy Value Units
SCF Done: -738.287453312 Eh
Zero-point correction 0.195649 Eh
Thermal correction to Energy 0.208206 Eh
Thermal correction to Enthalpy 0.209150 Eh
Thermal correction to Gibbs Free Energy 0.156885 Eh
Sum of electronic and zero-point Energies -738.091804 Eh
Sum of electronic and thermal Energies -738.079247 Eh
Sum of electronic and thermal Enthalpies -738.078303 Eh
Sum of electronic and thermal Free Energies -738.130568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0376 0.0927 0.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9079 -75.9438 -94.4083 0.0000 0.0001 -2.5436

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