GENERAL INFO

Title: 000230769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6ClI
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: -855.543057905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4222 -0.7358 0.0000 0.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1726 -85.0992 -96.0652 -6.6525 0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -855.543059846 Eh
Zero-point correction 0.125085 Eh
Thermal correction to Energy 0.134982 Eh
Thermal correction to Enthalpy 0.135926 Eh
Thermal correction to Gibbs Free Energy 0.087600 Eh
Sum of electronic and zero-point Energies -855.417975 Eh
Sum of electronic and thermal Energies -855.408078 Eh
Sum of electronic and thermal Enthalpies -855.407134 Eh
Sum of electronic and thermal Free Energies -855.455460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0986 0.8425 0.0000 0.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4231 -77.5978 -96.0664 -3.7014 -0.0003 0.0003

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