GENERAL INFO

Title: 000045331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28275
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: -841.313471116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7130 1.7379 -0.3235 4.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2162 -122.0403 -131.7389 4.8920 -4.5611 -2.7832

JOB |

Energies

Energy Value Units
SCF Done: -841.313445382 Eh
Zero-point correction 0.353253 Eh
Thermal correction to Energy 0.374651 Eh
Thermal correction to Enthalpy 0.375595 Eh
Thermal correction to Gibbs Free Energy 0.297981 Eh
Sum of electronic and zero-point Energies -840.960193 Eh
Sum of electronic and thermal Energies -840.938795 Eh
Sum of electronic and thermal Enthalpies -840.937850 Eh
Sum of electronic and thermal Free Energies -841.015464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9004 1.3011 0.0205 4.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0574 -120.2778 -131.8757 -0.3687 -2.9479 2.5571

Report data Creative Commons License
This HTML file Creative Commons License