GENERAL INFO

Title: 000181061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 Cl 2 I 1 O 3
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: -1854.36591674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3052 2.2601 0.6650 4.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5302 -174.9847 -168.6105 -3.0180 -6.4310 4.5858

JOB |

Energies

Energy Value Units
SCF Done: -1854.36575704 Eh
Zero-point correction 0.353554 Eh
Thermal correction to Energy 0.377202 Eh
Thermal correction to Enthalpy 0.378147 Eh
Thermal correction to Gibbs Free Energy 0.293983 Eh
Sum of electronic and zero-point Energies -1854.012203 Eh
Sum of electronic and thermal Energies -1853.988555 Eh
Sum of electronic and thermal Enthalpies -1853.987611 Eh
Sum of electronic and thermal Free Energies -1854.071774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1601 -1.4327 2.1059 4.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7446 -175.3046 -166.1327 -1.3409 7.9619 0.8362

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