GENERAL INFO

Title: 000245668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152274
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: -755.055368607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0011 -0.5785 0.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0811 -144.6671 -122.3094 -2.8507 -0.0028 -0.0089

JOB |

Energies

Energy Value Units
SCF Done: -755.055365168 Eh
Zero-point correction 0.310960 Eh
Thermal correction to Energy 0.329861 Eh
Thermal correction to Enthalpy 0.330805 Eh
Thermal correction to Gibbs Free Energy 0.260847 Eh
Sum of electronic and zero-point Energies -754.744405 Eh
Sum of electronic and thermal Energies -754.725504 Eh
Sum of electronic and thermal Enthalpies -754.724560 Eh
Sum of electronic and thermal Free Energies -754.794518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0009 -0.5782 0.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3673 -146.3878 -122.3631 -6.4771 -0.0012 0.0019

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