GENERAL INFO

Title: 000261179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12Br2N2O
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: -522.792420465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1660 0.9545 7.0112 7.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5143 -99.4829 -94.1812 1.0682 -1.4845 -3.3130

JOB |

Energies

Energy Value Units
SCF Done: -522.792382165 Eh
Zero-point correction 0.188200 Eh
Thermal correction to Energy 0.204163 Eh
Thermal correction to Enthalpy 0.205107 Eh
Thermal correction to Gibbs Free Energy 0.139841 Eh
Sum of electronic and zero-point Energies -522.604182 Eh
Sum of electronic and thermal Energies -522.588219 Eh
Sum of electronic and thermal Enthalpies -522.587275 Eh
Sum of electronic and thermal Free Energies -522.652541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7910 1.6110 6.6550 7.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7309 -94.0018 -91.8591 5.2933 0.2232 8.1320

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