GENERAL INFO

Title: 000221003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132973
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: -340.760319210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9767 -1.0469 -0.6375 4.1613

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5793 -87.3139 -82.0021 -1.3636 -2.1926 0.5955

JOB |

Energies

Energy Value Units
SCF Done: -340.760332387 Eh
Zero-point correction 0.221641 Eh
Thermal correction to Energy 0.235347 Eh
Thermal correction to Enthalpy 0.236291 Eh
Thermal correction to Gibbs Free Energy 0.178087 Eh
Sum of electronic and zero-point Energies -340.538691 Eh
Sum of electronic and thermal Energies -340.524986 Eh
Sum of electronic and thermal Enthalpies -340.524042 Eh
Sum of electronic and thermal Free Energies -340.582245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9592 -1.1923 0.4648 4.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0476 -87.1549 -81.6548 -0.5511 -0.4883 -0.3510

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