GENERAL INFO

Title: 000241647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14Br2N2O2
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: -599.267122459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.0053 -0.0023 0.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4930 -111.0695 -102.4770 -0.0630 -11.9260 -0.0317

JOB |

Energies

Energy Value Units
SCF Done: -599.267113149 Eh
Zero-point correction 0.221046 Eh
Thermal correction to Energy 0.238118 Eh
Thermal correction to Enthalpy 0.239063 Eh
Thermal correction to Gibbs Free Energy 0.168549 Eh
Sum of electronic and zero-point Energies -599.046067 Eh
Sum of electronic and thermal Energies -599.028995 Eh
Sum of electronic and thermal Enthalpies -599.028051 Eh
Sum of electronic and thermal Free Energies -599.098564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0054 -0.0023 0.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9498 -111.0607 -102.0206 -0.0033 11.1661 -0.0031

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