GENERAL INFO

Title: 000275886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10Br2
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: -641.619481570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.0398 3.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2999 -118.6371 -129.2928 -2.1957 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -641.619394119 Eh
Zero-point correction 0.204804 Eh
Thermal correction to Energy 0.219335 Eh
Thermal correction to Enthalpy 0.220279 Eh
Thermal correction to Gibbs Free Energy 0.160554 Eh
Sum of electronic and zero-point Energies -641.414590 Eh
Sum of electronic and thermal Energies -641.400059 Eh
Sum of electronic and thermal Enthalpies -641.399115 Eh
Sum of electronic and thermal Free Energies -641.458840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.0404 3.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7149 -114.2247 -126.6244 7.5805 0.0001 0.0000

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