GENERAL INFO

Title: 000242383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7Br4NO2
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: -681.279800638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1983 -0.0009 -0.3159 0.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6858 -149.3451 -139.8521 -0.0225 0.1004 0.0431

JOB |

Energies

Energy Value Units
SCF Done: -681.279808494 Eh
Zero-point correction 0.155083 Eh
Thermal correction to Energy 0.173934 Eh
Thermal correction to Enthalpy 0.174879 Eh
Thermal correction to Gibbs Free Energy 0.102922 Eh
Sum of electronic and zero-point Energies -681.124725 Eh
Sum of electronic and thermal Energies -681.105874 Eh
Sum of electronic and thermal Enthalpies -681.104930 Eh
Sum of electronic and thermal Free Energies -681.176887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1902 -0.0003 0.3206 0.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2145 -149.3450 -139.8665 -0.0018 -0.8315 0.0001

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