GENERAL INFO

Title: 000169955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -576.269182260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0002 -0.0070 0.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8529 -121.5589 -119.8861 19.0261 -0.1031 0.0098

JOB |

Energies

Energy Value Units
SCF Done: -576.269195102 Eh
Zero-point correction 0.391238 Eh
Thermal correction to Energy 0.413262 Eh
Thermal correction to Enthalpy 0.414206 Eh
Thermal correction to Gibbs Free Energy 0.333176 Eh
Sum of electronic and zero-point Energies -575.877957 Eh
Sum of electronic and thermal Energies -575.855933 Eh
Sum of electronic and thermal Enthalpies -575.854989 Eh
Sum of electronic and thermal Free Energies -575.936019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0002 0.0070 0.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.7927 -120.6178 -119.8861 -16.5609 0.0045 -0.0020

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