GENERAL INFO

Title: 000194607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 Br 1 N 1 O 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: -771.237312267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3545 0.7720 1.1171 2.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5908 -130.0191 -133.5466 0.4084 8.5669 5.1926

JOB |

Energies

Energy Value Units
SCF Done: -771.237272230 Eh
Zero-point correction 0.453334 Eh
Thermal correction to Energy 0.477032 Eh
Thermal correction to Enthalpy 0.477976 Eh
Thermal correction to Gibbs Free Energy 0.393666 Eh
Sum of electronic and zero-point Energies -770.783938 Eh
Sum of electronic and thermal Energies -770.760241 Eh
Sum of electronic and thermal Enthalpies -770.759297 Eh
Sum of electronic and thermal Free Energies -770.843606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3343 -0.0483 -1.3903 2.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7810 -135.1245 -129.9182 6.3117 -7.2452 6.2052

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