GENERAL INFO

Title: 000158119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -821.166399122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7975 -1.0413 -1.3511 2.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6490 -123.6208 -138.2533 4.4860 -2.1313 3.2424

JOB |

Energies

Energy Value Units
SCF Done: -821.166322729 Eh
Zero-point correction 0.332514 Eh
Thermal correction to Energy 0.353986 Eh
Thermal correction to Enthalpy 0.354930 Eh
Thermal correction to Gibbs Free Energy 0.278293 Eh
Sum of electronic and zero-point Energies -820.833808 Eh
Sum of electronic and thermal Energies -820.812337 Eh
Sum of electronic and thermal Enthalpies -820.811393 Eh
Sum of electronic and thermal Free Energies -820.888030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7044 1.2654 -1.2787 2.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1339 -122.1919 -138.9373 1.6178 5.0324 -0.1081

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