GENERAL INFO

Title: 000079138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 Br 1
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: -327.982825688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5683 2.7744 -0.6427 2.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4792 -73.0184 -67.6342 -6.9905 1.4093 0.6018

JOB |

Energies

Energy Value Units
SCF Done: -327.982861430 Eh
Zero-point correction 0.232436 Eh
Thermal correction to Energy 0.244836 Eh
Thermal correction to Enthalpy 0.245780 Eh
Thermal correction to Gibbs Free Energy 0.192138 Eh
Sum of electronic and zero-point Energies -327.750426 Eh
Sum of electronic and thermal Energies -327.738025 Eh
Sum of electronic and thermal Enthalpies -327.737081 Eh
Sum of electronic and thermal Free Energies -327.790724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2698 2.5545 0.5439 2.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4396 -67.1031 -67.5438 4.6509 0.7899 0.2722

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