GENERAL INFO

Title: 000235083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClIO
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: -893.821356483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4808 2.8483 -1.8132 3.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0829 -85.9836 -97.1532 -7.9237 8.2925 -1.7112

JOB |

Energies

Energy Value Units
SCF Done: -893.821439542 Eh
Zero-point correction 0.144395 Eh
Thermal correction to Energy 0.156228 Eh
Thermal correction to Enthalpy 0.157172 Eh
Thermal correction to Gibbs Free Energy 0.102582 Eh
Sum of electronic and zero-point Energies -893.677045 Eh
Sum of electronic and thermal Energies -893.665212 Eh
Sum of electronic and thermal Enthalpies -893.664268 Eh
Sum of electronic and thermal Free Energies -893.718858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5149 -2.0097 -2.6948 3.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3379 -89.9359 -92.3736 -7.2005 -13.6942 4.7791

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