GENERAL INFO

Title: 000151856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Cl 1 I 1 O 2
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: -855.974731769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4189 -1.7733 2.1446 3.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6538 -89.0596 -79.0753 -1.1644 2.0676 0.2969

JOB |

Energies

Energy Value Units
SCF Done: -855.974694529 Eh
Zero-point correction 0.155617 Eh
Thermal correction to Energy 0.166173 Eh
Thermal correction to Enthalpy 0.167117 Eh
Thermal correction to Gibbs Free Energy 0.117128 Eh
Sum of electronic and zero-point Energies -855.819078 Eh
Sum of electronic and thermal Energies -855.808521 Eh
Sum of electronic and thermal Enthalpies -855.807577 Eh
Sum of electronic and thermal Free Energies -855.857567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5471 -2.4568 1.8500 3.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4899 -87.1705 -79.1704 -4.5693 3.7056 -2.0356

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