GENERAL INFO

Title: 000216720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126158
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: -618.868885398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1569 -3.6019 0.3935 4.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5172 -117.9756 -106.2206 -14.6219 -0.4932 2.9973

JOB |

Energies

Energy Value Units
SCF Done: -618.868889535 Eh
Zero-point correction 0.192894 Eh
Thermal correction to Energy 0.208375 Eh
Thermal correction to Enthalpy 0.209319 Eh
Thermal correction to Gibbs Free Energy 0.144270 Eh
Sum of electronic and zero-point Energies -618.675996 Eh
Sum of electronic and thermal Energies -618.660515 Eh
Sum of electronic and thermal Enthalpies -618.659571 Eh
Sum of electronic and thermal Free Energies -618.724620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2429 -3.5347 -0.5043 4.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0464 -117.3787 -105.4407 -19.3824 -4.9664 -0.0624

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