GENERAL INFO

Title: 000221483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20Br2
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: -419.265416162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0413 -94.8486 -94.3108 12.6884 -0.3359 0.0334

JOB |

Energies

Energy Value Units
SCF Done: -419.265428825 Eh
Zero-point correction 0.279570 Eh
Thermal correction to Energy 0.296045 Eh
Thermal correction to Enthalpy 0.296989 Eh
Thermal correction to Gibbs Free Energy 0.229958 Eh
Sum of electronic and zero-point Energies -418.985859 Eh
Sum of electronic and thermal Energies -418.969384 Eh
Sum of electronic and thermal Enthalpies -418.968440 Eh
Sum of electronic and thermal Free Energies -419.035471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8739 -94.0152 -94.3097 -10.3768 -0.0011 -0.0009

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