GENERAL INFO

Title: 000181541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Cl 1 I 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: -705.720031052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1586 -1.2138 -1.8336 3.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4228 -72.5309 -70.0689 0.1046 0.0235 -2.9955

JOB |

Energies

Energy Value Units
SCF Done: -705.719917228 Eh
Zero-point correction 0.148028 Eh
Thermal correction to Energy 0.156471 Eh
Thermal correction to Enthalpy 0.157415 Eh
Thermal correction to Gibbs Free Energy 0.112829 Eh
Sum of electronic and zero-point Energies -705.571889 Eh
Sum of electronic and thermal Energies -705.563446 Eh
Sum of electronic and thermal Enthalpies -705.562502 Eh
Sum of electronic and thermal Free Energies -705.607089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7437 -2.1762 1.5968 3.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9923 -72.9596 -68.6692 -3.0619 2.2970 1.7094

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