GENERAL INFO

Title: 000142800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76090
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: -367.225579669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8299 0.6327 -0.3545 2.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8358 -75.8109 -74.4852 3.5922 -0.2733 0.0626

JOB |

Energies

Energy Value Units
SCF Done: -367.225561460 Eh
Zero-point correction 0.258826 Eh
Thermal correction to Energy 0.271782 Eh
Thermal correction to Enthalpy 0.272726 Eh
Thermal correction to Gibbs Free Energy 0.218752 Eh
Sum of electronic and zero-point Energies -366.966736 Eh
Sum of electronic and thermal Energies -366.953780 Eh
Sum of electronic and thermal Enthalpies -366.952835 Eh
Sum of electronic and thermal Free Energies -367.006810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8691 0.2649 0.4851 2.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0371 -75.1236 -74.5536 -1.1678 -0.5153 -0.1218

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