GENERAL INFO

Title: 000274978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H3Br2Cl2N
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: -1345.65417547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9527 0.0809 -0.0001 1.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0543 -108.9052 -114.3397 8.8137 -0.0019 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1345.65417252 Eh
Zero-point correction 0.092726 Eh
Thermal correction to Energy 0.105393 Eh
Thermal correction to Enthalpy 0.106337 Eh
Thermal correction to Gibbs Free Energy 0.050207 Eh
Sum of electronic and zero-point Energies -1345.561446 Eh
Sum of electronic and thermal Energies -1345.548780 Eh
Sum of electronic and thermal Enthalpies -1345.547836 Eh
Sum of electronic and thermal Free Energies -1345.603965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5288 1.2172 0.0001 1.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2233 -99.5167 -114.3402 -3.3313 -0.0009 0.0022

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