GENERAL INFO

Title: 000013955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -882.581766914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3938 -2.1754 -0.0002 2.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3276 -139.7362 -117.7115 -3.8089 0.0143 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -882.581765415 Eh
Zero-point correction 0.270671 Eh
Thermal correction to Energy 0.288087 Eh
Thermal correction to Enthalpy 0.289031 Eh
Thermal correction to Gibbs Free Energy 0.221603 Eh
Sum of electronic and zero-point Energies -882.311095 Eh
Sum of electronic and thermal Energies -882.293679 Eh
Sum of electronic and thermal Enthalpies -882.292734 Eh
Sum of electronic and thermal Free Energies -882.360162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4054 2.1679 0.0002 2.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4663 -137.5271 -117.7117 3.1731 -0.0145 0.0075

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