GENERAL INFO

Title: 000043203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -820.242889714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0579 0.8984 -0.4188 1.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0990 -132.8966 -134.4013 -8.3407 -1.3171 -1.5436

JOB |

Energies

Energy Value Units
SCF Done: -820.242824327 Eh
Zero-point correction 0.329366 Eh
Thermal correction to Energy 0.350465 Eh
Thermal correction to Enthalpy 0.351409 Eh
Thermal correction to Gibbs Free Energy 0.273577 Eh
Sum of electronic and zero-point Energies -819.913459 Eh
Sum of electronic and thermal Energies -819.892359 Eh
Sum of electronic and thermal Enthalpies -819.891415 Eh
Sum of electronic and thermal Free Energies -819.969247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2853 -0.5764 0.3459 1.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4493 -108.6454 -134.5858 3.6909 -2.4226 -0.2935

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