GENERAL INFO

Title: 000031026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Br 2 N 2 O 1
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: -600.145597758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8339 0.5070 -1.9714 3.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6448 -108.1471 -114.5198 -0.9342 -6.9611 -1.7051

JOB |

Energies

Energy Value Units
SCF Done: -600.145555103 Eh
Zero-point correction 0.225073 Eh
Thermal correction to Energy 0.242504 Eh
Thermal correction to Enthalpy 0.243448 Eh
Thermal correction to Gibbs Free Energy 0.176581 Eh
Sum of electronic and zero-point Energies -599.920482 Eh
Sum of electronic and thermal Energies -599.903051 Eh
Sum of electronic and thermal Enthalpies -599.902107 Eh
Sum of electronic and thermal Free Energies -599.968974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7510 -0.8348 1.9770 3.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5162 -107.8589 -114.0370 -2.4107 7.4649 -2.0989

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