GENERAL INFO

Title: 000229066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13Br
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: -401.677684565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8347 1.1477 0.6363 3.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3932 -73.7662 -74.8080 -2.7232 -2.1073 -0.1736

JOB |

Energies

Energy Value Units
SCF Done: -401.677718450 Eh
Zero-point correction 0.203635 Eh
Thermal correction to Energy 0.212731 Eh
Thermal correction to Enthalpy 0.213675 Eh
Thermal correction to Gibbs Free Energy 0.168335 Eh
Sum of electronic and zero-point Energies -401.474083 Eh
Sum of electronic and thermal Energies -401.464987 Eh
Sum of electronic and thermal Enthalpies -401.464043 Eh
Sum of electronic and thermal Free Energies -401.509383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9774 0.7947 -0.5069 3.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2879 -73.1824 -74.6628 0.1623 -1.0954 -0.1190

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