GENERAL INFO

Title: 000050916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 Br 1 N 1
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: -729.320085780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5179 0.0893 0.6352 2.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9847 -124.2048 -118.3226 -3.1948 -0.5198 1.1688

JOB |

Energies

Energy Value Units
SCF Done: -729.320057783 Eh
Zero-point correction 0.370798 Eh
Thermal correction to Energy 0.387700 Eh
Thermal correction to Enthalpy 0.388645 Eh
Thermal correction to Gibbs Free Energy 0.325553 Eh
Sum of electronic and zero-point Energies -728.949260 Eh
Sum of electronic and thermal Energies -728.932357 Eh
Sum of electronic and thermal Enthalpies -728.931413 Eh
Sum of electronic and thermal Free Energies -728.994504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5382 0.0597 -0.5519 2.5982

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0081 -123.8407 -118.3126 1.8178 -0.9450 1.4255

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