GENERAL INFO

Title: 000299380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14BrNO
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: -456.006447223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8581 3.0132 -2.7325 4.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0088 -83.5025 -77.1941 -4.7803 -4.7628 2.3605

JOB |

Energies

Energy Value Units
SCF Done: -456.006429547 Eh
Zero-point correction 0.205921 Eh
Thermal correction to Energy 0.219713 Eh
Thermal correction to Enthalpy 0.220657 Eh
Thermal correction to Gibbs Free Energy 0.162698 Eh
Sum of electronic and zero-point Energies -455.800508 Eh
Sum of electronic and thermal Energies -455.786716 Eh
Sum of electronic and thermal Enthalpies -455.785772 Eh
Sum of electronic and thermal Free Energies -455.843732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0443 1.8263 -3.7337 4.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5648 -71.6418 -83.1218 -5.5809 -3.9825 -2.1172

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