GENERAL INFO

Title: 000080783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50407
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: -640.445288987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6959 -0.3417 0.0005 0.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4211 -101.5965 -128.5699 4.4443 -0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -640.445295611 Eh
Zero-point correction 0.182997 Eh
Thermal correction to Energy 0.196660 Eh
Thermal correction to Enthalpy 0.197604 Eh
Thermal correction to Gibbs Free Energy 0.140598 Eh
Sum of electronic and zero-point Energies -640.262299 Eh
Sum of electronic and thermal Energies -640.248635 Eh
Sum of electronic and thermal Enthalpies -640.247691 Eh
Sum of electronic and thermal Free Energies -640.304697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7218 -0.2809 0.0005 0.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8404 -101.0507 -128.5703 1.8185 -0.0001 -0.0004

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