GENERAL INFO

Title: 000190928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -744.155144459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4379 3.6035 0.5066 5.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4829 -131.4161 -116.5071 5.2009 0.9155 -2.1930

JOB |

Energies

Energy Value Units
SCF Done: -744.155067224 Eh
Zero-point correction 0.332879 Eh
Thermal correction to Energy 0.352447 Eh
Thermal correction to Enthalpy 0.353391 Eh
Thermal correction to Gibbs Free Energy 0.282653 Eh
Sum of electronic and zero-point Energies -743.822188 Eh
Sum of electronic and thermal Energies -743.802620 Eh
Sum of electronic and thermal Enthalpies -743.801676 Eh
Sum of electronic and thermal Free Energies -743.872414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9429 -0.7813 0.1232 5.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4248 -122.9028 -116.6397 0.9714 0.8045 -1.6681

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