GENERAL INFO

Title: 000064521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -841.357208097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0564 2.2874 0.0389 2.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5965 -136.0631 -137.1847 -0.7433 0.4462 2.4895

JOB |

Energies

Energy Value Units
SCF Done: -841.357071370 Eh
Zero-point correction 0.360243 Eh
Thermal correction to Energy 0.378408 Eh
Thermal correction to Enthalpy 0.379352 Eh
Thermal correction to Gibbs Free Energy 0.311646 Eh
Sum of electronic and zero-point Energies -840.996828 Eh
Sum of electronic and thermal Energies -840.978663 Eh
Sum of electronic and thermal Enthalpies -840.977719 Eh
Sum of electronic and thermal Free Energies -841.045425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9406 -2.3051 0.3909 2.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7276 -135.7698 -138.0711 2.9008 -1.0595 2.2484

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