GENERAL INFO

Title: 000299699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14Br2N2O
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: -524.072821240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1711 0.5625 4.2296 4.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8572 -101.1913 -99.0528 7.8022 0.2878 4.9799

JOB |

Energies

Energy Value Units
SCF Done: -524.072824576 Eh
Zero-point correction 0.214386 Eh
Thermal correction to Energy 0.230731 Eh
Thermal correction to Enthalpy 0.231675 Eh
Thermal correction to Gibbs Free Energy 0.165067 Eh
Sum of electronic and zero-point Energies -523.858439 Eh
Sum of electronic and thermal Energies -523.842093 Eh
Sum of electronic and thermal Enthalpies -523.841149 Eh
Sum of electronic and thermal Free Energies -523.907758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2673 -0.5602 -4.2025 4.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0331 -97.7104 -97.9855 -7.3653 6.6960 6.8269

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