GENERAL INFO

Title: 000234283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16Br2
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: -340.759971521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0537 -0.3689 0.6519 4.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6213 -87.4055 -81.0429 0.8415 -1.9953 -0.5515

JOB |

Energies

Energy Value Units
SCF Done: -340.759976337 Eh
Zero-point correction 0.222500 Eh
Thermal correction to Energy 0.236395 Eh
Thermal correction to Enthalpy 0.237339 Eh
Thermal correction to Gibbs Free Energy 0.176530 Eh
Sum of electronic and zero-point Energies -340.537477 Eh
Sum of electronic and thermal Energies -340.523581 Eh
Sum of electronic and thermal Enthalpies -340.522637 Eh
Sum of electronic and thermal Free Energies -340.583446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0500 -0.4942 0.5881 4.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9793 -87.4604 -80.9283 0.4667 -0.5697 -0.5493

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