GENERAL INFO

Title: 000216872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14BrN
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: -380.826965047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0406 -0.0511 -2.4492 2.6616

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8224 -70.0482 -71.5572 -1.9516 -4.6296 -0.1853

JOB |

Energies

Energy Value Units
SCF Done: -380.826980415 Eh
Zero-point correction 0.205403 Eh
Thermal correction to Energy 0.216054 Eh
Thermal correction to Enthalpy 0.216998 Eh
Thermal correction to Gibbs Free Energy 0.167242 Eh
Sum of electronic and zero-point Energies -380.621577 Eh
Sum of electronic and thermal Energies -380.610926 Eh
Sum of electronic and thermal Enthalpies -380.609982 Eh
Sum of electronic and thermal Free Energies -380.659738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5684 2.1137 0.3929 2.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8288 -68.0670 -70.0493 2.6613 -1.3599 -0.0203

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