GENERAL INFO

Title: 000238445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10F2
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: -738.249390152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0002 -0.0804 0.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9965 -84.3610 -97.8820 0.3234 0.0035 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -738.249390021 Eh
Zero-point correction 0.195195 Eh
Thermal correction to Energy 0.208311 Eh
Thermal correction to Enthalpy 0.209255 Eh
Thermal correction to Gibbs Free Energy 0.153023 Eh
Sum of electronic and zero-point Energies -738.054195 Eh
Sum of electronic and thermal Energies -738.041079 Eh
Sum of electronic and thermal Enthalpies -738.040135 Eh
Sum of electronic and thermal Free Energies -738.096367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0002 0.0804 0.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9966 -84.3608 -97.8815 -0.3266 -0.0001 0.0004

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