GENERAL INFO

Title: 000237580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12Br2N2O2
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: -598.041583364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.0028 2.9051 2.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9894 -111.6582 -96.5788 14.3385 -0.0089 0.0120

JOB |

Energies

Energy Value Units
SCF Done: -598.041630602 Eh
Zero-point correction 0.199774 Eh
Thermal correction to Energy 0.214612 Eh
Thermal correction to Enthalpy 0.215556 Eh
Thermal correction to Gibbs Free Energy 0.153356 Eh
Sum of electronic and zero-point Energies -597.841856 Eh
Sum of electronic and thermal Energies -597.827019 Eh
Sum of electronic and thermal Enthalpies -597.826075 Eh
Sum of electronic and thermal Free Energies -597.888275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0019 2.9047 2.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4684 -119.1768 -95.0622 16.4882 -0.0015 0.0076

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