GENERAL INFO

Title: 000116717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 Br 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: -874.754560328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0058 2.4659 1.0897 3.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8404 -158.2715 -157.4610 14.3848 6.6384 1.4777

JOB |

Energies

Energy Value Units
SCF Done: -874.754490817 Eh
Zero-point correction 0.329245 Eh
Thermal correction to Energy 0.349916 Eh
Thermal correction to Enthalpy 0.350860 Eh
Thermal correction to Gibbs Free Energy 0.275308 Eh
Sum of electronic and zero-point Energies -874.425246 Eh
Sum of electronic and thermal Energies -874.404575 Eh
Sum of electronic and thermal Enthalpies -874.403631 Eh
Sum of electronic and thermal Free Energies -874.479183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7643 2.7282 0.8566 3.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6105 -153.3750 -157.6867 15.2981 5.3473 2.4034

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