GENERAL INFO

Title: 000237542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20Br2N2O2
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: -755.034384287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 0.0017 0.0048 0.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1498 -131.5520 -123.4562 -31.6605 6.1289 1.4209

JOB |

Energies

Energy Value Units
SCF Done: -755.034358899 Eh
Zero-point correction 0.309002 Eh
Thermal correction to Energy 0.329757 Eh
Thermal correction to Enthalpy 0.330701 Eh
Thermal correction to Gibbs Free Energy 0.257303 Eh
Sum of electronic and zero-point Energies -754.725356 Eh
Sum of electronic and thermal Energies -754.704602 Eh
Sum of electronic and thermal Enthalpies -754.703658 Eh
Sum of electronic and thermal Free Energies -754.777056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 0.0014 0.0048 0.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4165 -130.6754 -123.0727 -31.4545 1.7364 -0.5584

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