GENERAL INFO

Title: 000226022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27IO4
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: -1127.26805918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7956 -2.6305 -1.7945 5.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1140 -162.8982 -174.3288 -6.8745 -24.1854 -1.0345

JOB |

Energies

Energy Value Units
SCF Done: -1127.26784098 Eh
Zero-point correction 0.437156 Eh
Thermal correction to Energy 0.462218 Eh
Thermal correction to Enthalpy 0.463162 Eh
Thermal correction to Gibbs Free Energy 0.381977 Eh
Sum of electronic and zero-point Energies -1126.830685 Eh
Sum of electronic and thermal Energies -1126.805623 Eh
Sum of electronic and thermal Enthalpies -1126.804679 Eh
Sum of electronic and thermal Free Energies -1126.885864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2598 3.8688 0.1436 5.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6622 -174.3555 -171.7860 31.1742 17.4325 -10.2849

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