GENERAL INFO

Title: 000246266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151805
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: -456.042350066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6534 0.5975 -0.8037 2.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4805 -79.9427 -81.0809 2.5022 -1.2758 4.7009

JOB |

Energies

Energy Value Units
SCF Done: -456.042284795 Eh
Zero-point correction 0.211897 Eh
Thermal correction to Energy 0.223470 Eh
Thermal correction to Enthalpy 0.224414 Eh
Thermal correction to Gibbs Free Energy 0.172038 Eh
Sum of electronic and zero-point Energies -455.830388 Eh
Sum of electronic and thermal Energies -455.818815 Eh
Sum of electronic and thermal Enthalpies -455.817871 Eh
Sum of electronic and thermal Free Energies -455.870247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9577 -2.0188 0.3651 2.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3389 -87.3120 -75.5856 2.6861 -1.0355 -0.4070

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