GENERAL INFO

Title: 000030051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Br 2 N 2 O 2
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: -791.877361501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8850 -0.8973 1.5270 1.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7018 -132.3797 -131.5151 3.4660 5.5131 0.7030

JOB |

Energies

Energy Value Units
SCF Done: -791.877322485 Eh
Zero-point correction 0.291645 Eh
Thermal correction to Energy 0.312148 Eh
Thermal correction to Enthalpy 0.313092 Eh
Thermal correction to Gibbs Free Energy 0.238336 Eh
Sum of electronic and zero-point Energies -791.585677 Eh
Sum of electronic and thermal Energies -791.565174 Eh
Sum of electronic and thermal Enthalpies -791.564230 Eh
Sum of electronic and thermal Free Energies -791.638987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9053 1.7484 -0.2083 1.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6866 -132.5911 -131.3949 3.4746 -6.3683 -0.4743

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