GENERAL INFO

Title: 000263220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10BrIO2
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: -561.616867639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0566 0.6915 -1.1221 1.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2847 -97.9345 -112.0991 10.3674 -14.7305 3.3696

JOB |

Energies

Energy Value Units
SCF Done: -561.616836406 Eh
Zero-point correction 0.174546 Eh
Thermal correction to Energy 0.189869 Eh
Thermal correction to Enthalpy 0.190813 Eh
Thermal correction to Gibbs Free Energy 0.126803 Eh
Sum of electronic and zero-point Energies -561.442290 Eh
Sum of electronic and thermal Energies -561.426968 Eh
Sum of electronic and thermal Enthalpies -561.426024 Eh
Sum of electronic and thermal Free Energies -561.490033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1464 0.8149 -1.0254 1.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8623 -96.2054 -106.5502 11.9250 -14.3353 1.3299

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