GENERAL INFO

Title: 000035045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 Br 2 N 5
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: -612.416293875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8448 4.6756 -0.0021 5.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8568 -109.1770 -110.3759 6.4368 0.0356 0.0133

JOB |

Energies

Energy Value Units
SCF Done: -612.416227779 Eh
Zero-point correction 0.215596 Eh
Thermal correction to Energy 0.232790 Eh
Thermal correction to Enthalpy 0.233734 Eh
Thermal correction to Gibbs Free Energy 0.164870 Eh
Sum of electronic and zero-point Energies -612.200632 Eh
Sum of electronic and thermal Energies -612.183438 Eh
Sum of electronic and thermal Enthalpies -612.182494 Eh
Sum of electronic and thermal Free Energies -612.251358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5715 2.0892 0.0030 5.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9217 -89.8701 -110.3739 -6.9794 0.0388 -0.0555

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