GENERAL INFO

Title: 000182716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 33 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: -904.495664783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6369 -2.9923 0.2260 3.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1112 -163.2444 -149.0279 4.8970 -2.0328 0.5868

JOB |

Energies

Energy Value Units
SCF Done: -904.495642638 Eh
Zero-point correction 0.485735 Eh
Thermal correction to Energy 0.509892 Eh
Thermal correction to Enthalpy 0.510837 Eh
Thermal correction to Gibbs Free Energy 0.428998 Eh
Sum of electronic and zero-point Energies -904.009908 Eh
Sum of electronic and thermal Energies -903.985750 Eh
Sum of electronic and thermal Enthalpies -903.984806 Eh
Sum of electronic and thermal Free Energies -904.066644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0102 -2.7565 -0.2124 3.4182

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2023 -159.5582 -149.0301 -5.8149 -2.0427 -0.6012

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