GENERAL INFO

Title: 000257461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16Br2N2O4
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: -902.894879655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1283 3.0229 1.3908 3.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9263 -136.6334 -135.2330 25.2076 -7.6477 0.6700

JOB |

Energies

Energy Value Units
SCF Done: -902.894842651 Eh
Zero-point correction 0.270467 Eh
Thermal correction to Energy 0.294344 Eh
Thermal correction to Enthalpy 0.295288 Eh
Thermal correction to Gibbs Free Energy 0.212434 Eh
Sum of electronic and zero-point Energies -902.624375 Eh
Sum of electronic and thermal Energies -902.600499 Eh
Sum of electronic and thermal Enthalpies -902.599555 Eh
Sum of electronic and thermal Free Energies -902.682409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2161 3.0015 1.3638 3.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3689 -135.7611 -135.2597 25.4531 -7.4882 1.1510

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