GENERAL INFO

Title: 000013106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10270
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: -882.587349520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1162 -2.7787 -1.8915 3.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1686 -136.8593 -131.6990 0.0627 1.5170 -4.6842

JOB |

Energies

Energy Value Units
SCF Done: -882.587372837 Eh
Zero-point correction 0.271757 Eh
Thermal correction to Energy 0.290504 Eh
Thermal correction to Enthalpy 0.291448 Eh
Thermal correction to Gibbs Free Energy 0.221852 Eh
Sum of electronic and zero-point Energies -882.315616 Eh
Sum of electronic and thermal Energies -882.296869 Eh
Sum of electronic and thermal Enthalpies -882.295925 Eh
Sum of electronic and thermal Free Energies -882.365521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6920 2.8917 1.9246 3.5419

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3815 -133.6608 -131.4447 2.9593 0.2340 -3.4120

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