GENERAL INFO

Title: 000264623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23BrN2O
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: -934.681861438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8743 5.1908 -0.7187 5.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2334 -140.0642 -153.8734 -1.8606 -5.1144 0.9378

JOB |

Energies

Energy Value Units
SCF Done: -934.681835477 Eh
Zero-point correction 0.382691 Eh
Thermal correction to Energy 0.402988 Eh
Thermal correction to Enthalpy 0.403932 Eh
Thermal correction to Gibbs Free Energy 0.331534 Eh
Sum of electronic and zero-point Energies -934.299145 Eh
Sum of electronic and thermal Energies -934.278848 Eh
Sum of electronic and thermal Enthalpies -934.277903 Eh
Sum of electronic and thermal Free Energies -934.350302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6476 5.3349 0.4982 5.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2744 -139.6234 -152.1236 5.2593 -4.1232 4.3823

Report data Creative Commons License
This HTML file Creative Commons License