GENERAL INFO

Title: 000006414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Br 3 O 2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -266.597689450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0388 0.1573 -0.0167 2.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2891 -82.3489 -74.3147 0.2025 -0.2919 -0.6134

JOB |

Energies

Energy Value Units
SCF Done: -266.597707737 Eh
Zero-point correction 0.016212 Eh
Thermal correction to Energy 0.024105 Eh
Thermal correction to Enthalpy 0.025049 Eh
Thermal correction to Gibbs Free Energy -0.019772 Eh
Sum of electronic and zero-point Energies -266.581496 Eh
Sum of electronic and thermal Energies -266.573603 Eh
Sum of electronic and thermal Enthalpies -266.572659 Eh
Sum of electronic and thermal Free Energies -266.617480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1284 -1.1663 -5.7546 5.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3908 -75.1055 -90.7682 0.0160 -0.2598 -3.7181

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