GENERAL INFO

Title: 000043192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29475
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: -820.236059008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2763 -0.1665 0.1226 3.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3927 -129.7740 -129.1647 2.0075 -3.2896 -1.3722

JOB |

Energies

Energy Value Units
SCF Done: -820.236042153 Eh
Zero-point correction 0.328107 Eh
Thermal correction to Energy 0.349823 Eh
Thermal correction to Enthalpy 0.350767 Eh
Thermal correction to Gibbs Free Energy 0.270123 Eh
Sum of electronic and zero-point Energies -819.907936 Eh
Sum of electronic and thermal Energies -819.886219 Eh
Sum of electronic and thermal Enthalpies -819.885275 Eh
Sum of electronic and thermal Free Energies -819.965919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2749 0.2239 -0.0270 3.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3869 -128.1452 -130.8539 3.4043 0.4018 -0.3204

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