GENERAL INFO

Title: 000232367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Br2NO2
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: -618.880016899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0053 1.2020 -0.0028 1.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4773 -101.7936 -109.4054 9.8929 -0.0367 -0.0106

JOB |

Energies

Energy Value Units
SCF Done: -618.879990370 Eh
Zero-point correction 0.193581 Eh
Thermal correction to Energy 0.209326 Eh
Thermal correction to Enthalpy 0.210270 Eh
Thermal correction to Gibbs Free Energy 0.145032 Eh
Sum of electronic and zero-point Energies -618.686409 Eh
Sum of electronic and thermal Energies -618.670664 Eh
Sum of electronic and thermal Enthalpies -618.669720 Eh
Sum of electronic and thermal Free Energies -618.734958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0610 -1.1528 -0.0002 1.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9879 -101.1198 -109.4053 -8.7801 -0.0015 -0.0041

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