GENERAL INFO

Title: 000181044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 Cl 2 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: -1780.39609869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2940 -0.5422 -1.2220 1.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5949 -167.9610 -169.4710 -19.1123 2.0852 1.0948

JOB |

Energies

Energy Value Units
SCF Done: -1780.39600317 Eh
Zero-point correction 0.370920 Eh
Thermal correction to Energy 0.393431 Eh
Thermal correction to Enthalpy 0.394375 Eh
Thermal correction to Gibbs Free Energy 0.316893 Eh
Sum of electronic and zero-point Energies -1780.025083 Eh
Sum of electronic and thermal Energies -1780.002572 Eh
Sum of electronic and thermal Enthalpies -1780.001628 Eh
Sum of electronic and thermal Free Energies -1780.079110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4320 0.2561 -1.2731 1.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1173 -151.8446 -169.6898 -11.9098 -1.6420 -0.8282

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