GENERAL INFO

Title: 000078310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -340.763380764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0001 0.0018 0.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5981 -81.4667 -81.5292 -9.5343 -0.3346 -0.0332

JOB |

Energies

Energy Value Units
SCF Done: -340.763382660 Eh
Zero-point correction 0.223704 Eh
Thermal correction to Energy 0.237426 Eh
Thermal correction to Enthalpy 0.238370 Eh
Thermal correction to Gibbs Free Energy 0.178383 Eh
Sum of electronic and zero-point Energies -340.539678 Eh
Sum of electronic and thermal Energies -340.525957 Eh
Sum of electronic and thermal Enthalpies -340.525013 Eh
Sum of electronic and thermal Free Energies -340.584999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0001 0.0018 0.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3194 -80.7452 -81.5275 -7.4140 -0.0056 0.0030

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