GENERAL INFO

Title: 000012742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -367.231092794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7800 1.0110 0.0070 2.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0619 -74.6893 -73.6164 -5.2231 -0.0418 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -367.231098394 Eh
Zero-point correction 0.260504 Eh
Thermal correction to Energy 0.274375 Eh
Thermal correction to Enthalpy 0.275320 Eh
Thermal correction to Gibbs Free Energy 0.217136 Eh
Sum of electronic and zero-point Energies -366.970594 Eh
Sum of electronic and thermal Energies -366.956723 Eh
Sum of electronic and thermal Enthalpies -366.955779 Eh
Sum of electronic and thermal Free Energies -367.013962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8083 0.9295 0.0004 2.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9623 -74.2949 -73.6163 -2.9189 0.0002 0.0001

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