GENERAL INFO

Title: 000222991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Br2NO2
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: -617.589068312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3264 0.9686 0.1995 5.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6513 -105.7864 -111.2273 -11.2640 -4.9677 -8.1805

JOB |

Energies

Energy Value Units
SCF Done: -617.589111004 Eh
Zero-point correction 0.166599 Eh
Thermal correction to Energy 0.183000 Eh
Thermal correction to Enthalpy 0.183944 Eh
Thermal correction to Gibbs Free Energy 0.119841 Eh
Sum of electronic and zero-point Energies -617.422512 Eh
Sum of electronic and thermal Energies -617.406111 Eh
Sum of electronic and thermal Enthalpies -617.405167 Eh
Sum of electronic and thermal Free Energies -617.469270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9372 1.8499 -1.2438 5.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8621 -111.8418 -111.8138 8.5876 -1.0815 12.1354

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