GENERAL INFO

Title: 000227403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17Br
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: -366.029550545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8295 -0.5922 1.0745 3.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5615 -72.4210 -73.1190 1.6692 -3.8012 -0.0283

JOB |

Energies

Energy Value Units
SCF Done: -366.029538943 Eh
Zero-point correction 0.241804 Eh
Thermal correction to Energy 0.252935 Eh
Thermal correction to Enthalpy 0.253879 Eh
Thermal correction to Gibbs Free Energy 0.203274 Eh
Sum of electronic and zero-point Energies -365.787735 Eh
Sum of electronic and thermal Energies -365.776604 Eh
Sum of electronic and thermal Enthalpies -365.775660 Eh
Sum of electronic and thermal Free Energies -365.826265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9298 0.5509 0.7885 3.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4080 -72.2998 -72.4313 0.6198 1.0887 0.3001

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