GENERAL INFO

Title: 000222504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H32BrNO
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: -885.357109675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4873 1.6171 -0.4837 4.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0347 -144.4580 -145.3771 -3.9231 -3.9875 -5.9235

JOB |

Energies

Energy Value Units
SCF Done: -885.357076424 Eh
Zero-point correction 0.469056 Eh
Thermal correction to Energy 0.494258 Eh
Thermal correction to Enthalpy 0.495202 Eh
Thermal correction to Gibbs Free Energy 0.411131 Eh
Sum of electronic and zero-point Energies -884.888020 Eh
Sum of electronic and thermal Energies -884.862819 Eh
Sum of electronic and thermal Enthalpies -884.861875 Eh
Sum of electronic and thermal Free Energies -884.945945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6295 0.4178 1.1698 4.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0940 -143.9962 -145.5024 5.1163 -2.3382 5.8770

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