GENERAL INFO

Title: 000067089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 I 1 O 3
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: -1050.86522509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1381 -1.5261 -0.5554 2.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4240 -150.0370 -163.6491 -12.2825 -6.3931 1.8506

JOB |

Energies

Energy Value Units
SCF Done: -1050.86523902 Eh
Zero-point correction 0.409380 Eh
Thermal correction to Energy 0.434007 Eh
Thermal correction to Enthalpy 0.434951 Eh
Thermal correction to Gibbs Free Energy 0.353709 Eh
Sum of electronic and zero-point Energies -1050.455859 Eh
Sum of electronic and thermal Energies -1050.431232 Eh
Sum of electronic and thermal Enthalpies -1050.430288 Eh
Sum of electronic and thermal Free Energies -1050.511530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9330 1.7758 -0.5621 2.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1991 -152.5927 -163.4671 -14.4783 7.8450 -1.4067

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