GENERAL INFO

Title: 000069178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Br 3 N 1
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: -478.938616713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2942 2.1679 0.0671 4.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2085 -99.2022 -112.6890 -2.2146 -0.0508 0.2262

JOB |

Energies

Energy Value Units
SCF Done: -478.938594916 Eh
Zero-point correction 0.129724 Eh
Thermal correction to Energy 0.142632 Eh
Thermal correction to Enthalpy 0.143576 Eh
Thermal correction to Gibbs Free Energy 0.086833 Eh
Sum of electronic and zero-point Energies -478.808871 Eh
Sum of electronic and thermal Energies -478.795963 Eh
Sum of electronic and thermal Enthalpies -478.795019 Eh
Sum of electronic and thermal Free Energies -478.851762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3754 -1.9997 -0.0098 4.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4443 -98.5324 -112.6916 -1.7186 0.0239 0.0087

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