GENERAL INFO

Title: 000158130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97249
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: -821.166874886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4776 0.6854 -0.2283 2.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3949 -124.1013 -140.2368 4.2175 -6.5208 2.6313

JOB |

Energies

Energy Value Units
SCF Done: -821.166766445 Eh
Zero-point correction 0.332541 Eh
Thermal correction to Energy 0.354975 Eh
Thermal correction to Enthalpy 0.355919 Eh
Thermal correction to Gibbs Free Energy 0.275307 Eh
Sum of electronic and zero-point Energies -820.834225 Eh
Sum of electronic and thermal Energies -820.811791 Eh
Sum of electronic and thermal Enthalpies -820.810847 Eh
Sum of electronic and thermal Free Energies -820.891459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4325 0.3709 -0.7812 2.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3003 -133.2862 -129.6432 -3.6782 8.7207 6.7378

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