GENERAL INFO

Title: 000268324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Br3NO
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: -516.056112359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0015 -1.5789 0.5030 4.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0412 -100.7664 -115.4288 9.5063 -2.7378 -7.3303

JOB |

Energies

Energy Value Units
SCF Done: -516.056108987 Eh
Zero-point correction 0.129904 Eh
Thermal correction to Energy 0.143154 Eh
Thermal correction to Enthalpy 0.144098 Eh
Thermal correction to Gibbs Free Energy 0.086341 Eh
Sum of electronic and zero-point Energies -515.926205 Eh
Sum of electronic and thermal Energies -515.912955 Eh
Sum of electronic and thermal Enthalpies -515.912011 Eh
Sum of electronic and thermal Free Energies -515.969768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1174 -0.3016 1.3090 4.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5129 -117.4999 -98.9409 5.1118 -13.0163 -4.6270

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