GENERAL INFO

Title: 000056377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 Br 1 N 2 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: -743.216864281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0407 -1.2928 -0.9177 1.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1953 -119.6433 -121.3066 -8.8334 -3.5188 -1.2883

JOB |

Energies

Energy Value Units
SCF Done: -743.216822395 Eh
Zero-point correction 0.324696 Eh
Thermal correction to Energy 0.344371 Eh
Thermal correction to Enthalpy 0.345316 Eh
Thermal correction to Gibbs Free Energy 0.273745 Eh
Sum of electronic and zero-point Energies -742.892126 Eh
Sum of electronic and thermal Energies -742.872451 Eh
Sum of electronic and thermal Enthalpies -742.871507 Eh
Sum of electronic and thermal Free Energies -742.943077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1812 -1.4728 0.5575 1.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1685 -120.0897 -120.7014 11.4775 -1.6212 1.8130

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