GENERAL INFO

Title: 000126163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 35 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: -1019.86322637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3935 1.0879 -0.4153 2.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9727 -173.6168 -170.8512 -10.1844 4.8087 3.4424

JOB |

Energies

Energy Value Units
SCF Done: -1019.86322446 Eh
Zero-point correction 0.520514 Eh
Thermal correction to Energy 0.550016 Eh
Thermal correction to Enthalpy 0.550960 Eh
Thermal correction to Gibbs Free Energy 0.451886 Eh
Sum of electronic and zero-point Energies -1019.342710 Eh
Sum of electronic and thermal Energies -1019.313209 Eh
Sum of electronic and thermal Enthalpies -1019.312265 Eh
Sum of electronic and thermal Free Energies -1019.411339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5235 0.5490 -0.6458 2.6620

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9490 -168.0764 -172.7133 -9.7976 7.2454 2.4908

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