GENERAL INFO

Title: 000273291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H3Br3
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: -156.053474871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4224 -1.0451 -2.0748 2.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2755 -61.0990 -62.7276 0.5669 -3.3858 1.8202

JOB |

Energies

Energy Value Units
SCF Done: -156.053488176 Eh
Zero-point correction 0.050305 Eh
Thermal correction to Energy 0.057796 Eh
Thermal correction to Enthalpy 0.058740 Eh
Thermal correction to Gibbs Free Energy 0.013934 Eh
Sum of electronic and zero-point Energies -156.003183 Eh
Sum of electronic and thermal Energies -155.995693 Eh
Sum of electronic and thermal Enthalpies -155.994748 Eh
Sum of electronic and thermal Free Energies -156.039555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5563 -1.0419 2.0446 2.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6991 -60.6297 -61.1130 -0.8166 -2.9650 -2.5801

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