GENERAL INFO

Title: 000219616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H2Br3NO
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: -285.256261565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7029 0.7075 0.0468 1.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5966 -75.2319 -69.1863 2.1727 0.4298 3.5842

JOB |

Energies

Energy Value Units
SCF Done: -285.256276557 Eh
Zero-point correction 0.046181 Eh
Thermal correction to Energy 0.056012 Eh
Thermal correction to Enthalpy 0.056956 Eh
Thermal correction to Gibbs Free Energy 0.008154 Eh
Sum of electronic and zero-point Energies -285.210096 Eh
Sum of electronic and thermal Energies -285.200265 Eh
Sum of electronic and thermal Enthalpies -285.199321 Eh
Sum of electronic and thermal Free Energies -285.248123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7905 -0.3597 -0.2610 1.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1389 -68.7691 -75.5113 -1.2440 -2.7908 2.9890

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