GENERAL INFO

Title: 000277066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Br2N3O
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: -766.131689681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0063 0.2263 -0.0050 2.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2230 -135.8749 -135.5406 -13.4047 -0.0314 -0.0075

JOB |

Energies

Energy Value Units
SCF Done: -766.131687829 Eh
Zero-point correction 0.197226 Eh
Thermal correction to Energy 0.213956 Eh
Thermal correction to Enthalpy 0.214900 Eh
Thermal correction to Gibbs Free Energy 0.151710 Eh
Sum of electronic and zero-point Energies -765.934462 Eh
Sum of electronic and thermal Energies -765.917732 Eh
Sum of electronic and thermal Enthalpies -765.916788 Eh
Sum of electronic and thermal Free Energies -765.979977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0088 0.2024 -0.0055 2.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1158 -135.8339 -135.5406 -14.5585 -0.0227 -0.0156

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