GENERAL INFO

Title: 000056605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 Br 1 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -436.469935820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9200 7.6501 -0.7018 8.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4671 -69.2989 -68.5836 -4.9761 7.1495 2.6562

JOB |

Energies

Energy Value Units
SCF Done: -436.469919315 Eh
Zero-point correction 0.234109 Eh
Thermal correction to Energy 0.247788 Eh
Thermal correction to Enthalpy 0.248733 Eh
Thermal correction to Gibbs Free Energy 0.191503 Eh
Sum of electronic and zero-point Energies -436.235810 Eh
Sum of electronic and thermal Energies -436.222131 Eh
Sum of electronic and thermal Enthalpies -436.221187 Eh
Sum of electronic and thermal Free Energies -436.278416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2265 8.3700 -0.9988 9.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6446 -70.4047 -67.8797 -10.9256 7.7298 5.2272

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