GENERAL INFO

Title: 000196521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: -1017.34743066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2506 -1.4607 -0.2910 6.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9436 -157.1471 -160.6790 -17.3108 -5.2732 4.8109

JOB |

Energies

Energy Value Units
SCF Done: -1017.34740271 Eh
Zero-point correction 0.470057 Eh
Thermal correction to Energy 0.498642 Eh
Thermal correction to Enthalpy 0.499587 Eh
Thermal correction to Gibbs Free Energy 0.404904 Eh
Sum of electronic and zero-point Energies -1016.877346 Eh
Sum of electronic and thermal Energies -1016.848760 Eh
Sum of electronic and thermal Enthalpies -1016.847816 Eh
Sum of electronic and thermal Free Energies -1016.942498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4054 -5.4352 0.3817 6.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1729 -143.4188 -163.1707 6.7052 3.9579 -2.0781

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