GENERAL INFO

Title: 000237553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28Br2N2O2
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: -912.065122217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6542 -4.3580 -0.0748 4.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4108 -160.2017 -159.4874 2.2077 -12.0959 0.2282

JOB |

Energies

Energy Value Units
SCF Done: -912.065033917 Eh
Zero-point correction 0.422487 Eh
Thermal correction to Energy 0.448835 Eh
Thermal correction to Enthalpy 0.449779 Eh
Thermal correction to Gibbs Free Energy 0.360371 Eh
Sum of electronic and zero-point Energies -911.642547 Eh
Sum of electronic and thermal Energies -911.616199 Eh
Sum of electronic and thermal Enthalpies -911.615255 Eh
Sum of electronic and thermal Free Energies -911.704663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6726 4.3552 -0.0828 4.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1862 -156.0623 -161.6672 -1.3468 11.9282 0.2675

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