GENERAL INFO

Title: 000176470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 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: -640.466499581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5259 -103.3346 -128.4966 8.5051 0.0003 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -640.466501615 Eh
Zero-point correction 0.183874 Eh
Thermal correction to Energy 0.197290 Eh
Thermal correction to Enthalpy 0.198234 Eh
Thermal correction to Gibbs Free Energy 0.142089 Eh
Sum of electronic and zero-point Energies -640.282627 Eh
Sum of electronic and thermal Energies -640.269212 Eh
Sum of electronic and thermal Enthalpies -640.268268 Eh
Sum of electronic and thermal Free Energies -640.324412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9419 -100.9225 -128.4971 -3.9255 -0.0002 0.0008

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