GENERAL INFO

Title: 000008173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -406.481992690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7653 1.1350 0.0157 2.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0713 -81.5030 -80.0073 5.7950 0.0975 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -406.482002864 Eh
Zero-point correction 0.288491 Eh
Thermal correction to Energy 0.303721 Eh
Thermal correction to Enthalpy 0.304665 Eh
Thermal correction to Gibbs Free Energy 0.243110 Eh
Sum of electronic and zero-point Energies -406.193512 Eh
Sum of electronic and thermal Energies -406.178282 Eh
Sum of electronic and thermal Enthalpies -406.177337 Eh
Sum of electronic and thermal Free Energies -406.238893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7971 1.0544 0.0044 2.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8036 -81.0184 -80.0073 3.1119 0.0164 0.0112

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