GENERAL INFO

Title: 000118651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 Br 1 F 1
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: -843.394761723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4472 4.1200 1.5740 4.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6451 -128.3068 -137.3978 -6.9709 -4.6617 -6.8828

JOB |

Energies

Energy Value Units
SCF Done: -843.394728384 Eh
Zero-point correction 0.247710 Eh
Thermal correction to Energy 0.263810 Eh
Thermal correction to Enthalpy 0.264754 Eh
Thermal correction to Gibbs Free Energy 0.202459 Eh
Sum of electronic and zero-point Energies -843.147019 Eh
Sum of electronic and thermal Energies -843.130919 Eh
Sum of electronic and thermal Enthalpies -843.129975 Eh
Sum of electronic and thermal Free Energies -843.192269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8186 3.5341 1.0516 4.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5629 -119.6974 -135.1806 -9.0995 -6.1936 -4.4566

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