GENERAL INFO

Title: 000073783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -326.778012793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9848 0.5654 1.0988 3.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6854 -64.7975 -65.8176 0.6006 2.6133 -0.0548

JOB |

Energies

Energy Value Units
SCF Done: -326.777923835 Eh
Zero-point correction 0.214130 Eh
Thermal correction to Energy 0.223715 Eh
Thermal correction to Enthalpy 0.224659 Eh
Thermal correction to Gibbs Free Energy 0.178712 Eh
Sum of electronic and zero-point Energies -326.563794 Eh
Sum of electronic and thermal Energies -326.554209 Eh
Sum of electronic and thermal Enthalpies -326.553265 Eh
Sum of electronic and thermal Free Energies -326.599212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1029 0.4428 0.7832 3.2307

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7130 -64.7501 -65.2926 -0.3673 0.5582 0.1050

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