GENERAL INFO

Title: 000262139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22INO
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: -801.313977630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6951 -1.5229 -1.6120 2.7912

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9293 -143.7976 -129.9929 0.1747 -2.6664 -2.0454

JOB |

Energies

Energy Value Units
SCF Done: -801.313981848 Eh
Zero-point correction 0.353137 Eh
Thermal correction to Energy 0.371932 Eh
Thermal correction to Enthalpy 0.372876 Eh
Thermal correction to Gibbs Free Energy 0.300680 Eh
Sum of electronic and zero-point Energies -800.960844 Eh
Sum of electronic and thermal Energies -800.942050 Eh
Sum of electronic and thermal Enthalpies -800.941106 Eh
Sum of electronic and thermal Free Energies -801.013301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7416 -1.7683 -1.2787 2.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9194 -143.0661 -133.2453 -3.1443 -5.4287 -3.5964

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