GENERAL INFO

Title: 000179070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Br 1 Cl 2 N 3 O 1
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: -1635.13627938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5985 2.9245 -1.5699 3.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4295 -130.3505 -134.6872 19.0347 -1.2414 -0.1823

JOB |

Energies

Energy Value Units
SCF Done: -1635.13624091 Eh
Zero-point correction 0.199638 Eh
Thermal correction to Energy 0.218628 Eh
Thermal correction to Enthalpy 0.219573 Eh
Thermal correction to Gibbs Free Energy 0.149159 Eh
Sum of electronic and zero-point Energies -1634.936603 Eh
Sum of electronic and thermal Energies -1634.917612 Eh
Sum of electronic and thermal Enthalpies -1634.916668 Eh
Sum of electronic and thermal Free Energies -1634.987082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5988 -3.3080 0.2705 3.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5317 -134.0199 -133.6013 17.4054 -9.2391 -2.1000

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