GENERAL INFO

Title: 000282971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180582
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: -478.953796146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0493 1.1887 0.0000 2.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6125 -111.2657 -111.6998 -2.2802 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -478.953794283 Eh
Zero-point correction 0.129101 Eh
Thermal correction to Energy 0.142533 Eh
Thermal correction to Enthalpy 0.143477 Eh
Thermal correction to Gibbs Free Energy 0.085674 Eh
Sum of electronic and zero-point Energies -478.824693 Eh
Sum of electronic and thermal Energies -478.811262 Eh
Sum of electronic and thermal Enthalpies -478.810318 Eh
Sum of electronic and thermal Free Energies -478.868120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2859 0.6232 0.0000 2.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8392 -105.9393 -111.6999 -8.3142 0.0002 0.0001

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