GENERAL INFO

Title: 000282644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Br2ClNO
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: -1114.90573499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5999 -1.3982 -0.0053 2.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2108 -128.5894 -132.2965 -11.2094 -0.0358 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -1114.90572701 Eh
Zero-point correction 0.154092 Eh
Thermal correction to Energy 0.169260 Eh
Thermal correction to Enthalpy 0.170204 Eh
Thermal correction to Gibbs Free Energy 0.108261 Eh
Sum of electronic and zero-point Energies -1114.751635 Eh
Sum of electronic and thermal Energies -1114.736467 Eh
Sum of electronic and thermal Enthalpies -1114.735523 Eh
Sum of electronic and thermal Free Energies -1114.797466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5307 1.5205 -0.0020 2.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4572 -130.2248 -132.2963 11.9404 -0.0043 0.0016

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