GENERAL INFO

Title: 000282965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Br3N
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: -478.938617774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8032 -0.4977 -0.0002 0.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6172 -112.1558 -111.7849 -7.9500 0.0005 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -478.938521496 Eh
Zero-point correction 0.128855 Eh
Thermal correction to Energy 0.142372 Eh
Thermal correction to Enthalpy 0.143316 Eh
Thermal correction to Gibbs Free Energy 0.083710 Eh
Sum of electronic and zero-point Energies -478.809666 Eh
Sum of electronic and thermal Energies -478.796149 Eh
Sum of electronic and thermal Enthalpies -478.795205 Eh
Sum of electronic and thermal Free Energies -478.854811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2878 0.9003 0.0002 0.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0666 -90.4362 -111.7838 -2.3254 0.0002 -0.0005

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