GENERAL INFO

Title: 000244276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20Br2N2O2
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: -717.017104569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8133 -1.9454 1.5660 3.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3895 -122.1462 -120.9254 -9.0397 -12.7009 -4.4076

JOB |

Energies

Energy Value Units
SCF Done: -717.017070110 Eh
Zero-point correction 0.304792 Eh
Thermal correction to Energy 0.325691 Eh
Thermal correction to Enthalpy 0.326635 Eh
Thermal correction to Gibbs Free Energy 0.247317 Eh
Sum of electronic and zero-point Energies -716.712279 Eh
Sum of electronic and thermal Energies -716.691379 Eh
Sum of electronic and thermal Enthalpies -716.690435 Eh
Sum of electronic and thermal Free Energies -716.769753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6722 -2.3109 -1.2918 3.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2030 -122.7401 -116.0223 3.1956 -1.3965 1.2073

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