GENERAL INFO

Title: 000267555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16Br2N2O
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: -791.699262504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0833 -2.6333 0.4595 3.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2203 -143.9451 -140.4425 -10.1413 -2.1734 -2.5171

JOB |

Energies

Energy Value Units
SCF Done: -791.699204832 Eh
Zero-point correction 0.280913 Eh
Thermal correction to Energy 0.300493 Eh
Thermal correction to Enthalpy 0.301437 Eh
Thermal correction to Gibbs Free Energy 0.226647 Eh
Sum of electronic and zero-point Energies -791.418291 Eh
Sum of electronic and thermal Energies -791.398712 Eh
Sum of electronic and thermal Enthalpies -791.397767 Eh
Sum of electronic and thermal Free Energies -791.472558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3569 2.2791 -0.8565 3.3886

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2637 -144.3526 -139.9021 9.1450 2.0695 -0.8535

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