GENERAL INFO

Title: 000074306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Br 3 O 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: -191.962672288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8759 -0.0028 1.8168 2.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1046 -60.5778 -63.6716 0.0045 -1.2826 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -191.962615199 Eh
Zero-point correction 0.026332 Eh
Thermal correction to Energy 0.032798 Eh
Thermal correction to Enthalpy 0.033742 Eh
Thermal correction to Gibbs Free Energy -0.008156 Eh
Sum of electronic and zero-point Energies -191.936283 Eh
Sum of electronic and thermal Energies -191.929817 Eh
Sum of electronic and thermal Enthalpies -191.928873 Eh
Sum of electronic and thermal Free Energies -191.970772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5707 -0.0018 -1.9343 2.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8776 -60.5784 -65.2950 -0.0001 -1.7885 -0.0056

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