GENERAL INFO

Title: 000066222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 Br 3
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: -118.024969674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1199 -1.2353 -0.1189 1.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9210 -57.4393 -56.7475 -0.6261 -0.1093 -0.3739

JOB |

Energies

Energy Value Units
SCF Done: -118.024960793 Eh
Zero-point correction 0.045734 Eh
Thermal correction to Energy 0.052336 Eh
Thermal correction to Enthalpy 0.053281 Eh
Thermal correction to Gibbs Free Energy 0.010993 Eh
Sum of electronic and zero-point Energies -117.979227 Eh
Sum of electronic and thermal Energies -117.972624 Eh
Sum of electronic and thermal Enthalpies -117.971680 Eh
Sum of electronic and thermal Free Energies -118.013968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1423 -1.2386 -0.0084 1.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9012 -57.1657 -56.6889 -0.7211 0.1793 -0.3137

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