GENERAL INFO

Title: 000264907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Br2N2O2
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: -633.617545589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8113 -0.3663 -3.3210 7.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8406 -101.5118 -108.5200 -0.4029 -3.2337 -0.8625

JOB |

Energies

Energy Value Units
SCF Done: -633.617582142 Eh
Zero-point correction 0.152865 Eh
Thermal correction to Energy 0.169234 Eh
Thermal correction to Enthalpy 0.170178 Eh
Thermal correction to Gibbs Free Energy 0.105155 Eh
Sum of electronic and zero-point Energies -633.464717 Eh
Sum of electronic and thermal Energies -633.448348 Eh
Sum of electronic and thermal Enthalpies -633.447404 Eh
Sum of electronic and thermal Free Energies -633.512427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 6.7348 -3.4919 7.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4074 -105.6700 -108.8575 -0.1006 -0.0371 3.0365

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