GENERAL INFO

Title: 000182981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -819.011543369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7662 0.6400 -0.0200 6.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7813 -122.3370 -132.9876 0.2849 -0.0096 -0.1519

JOB |

Energies

Energy Value Units
SCF Done: -819.011490475 Eh
Zero-point correction 0.308145 Eh
Thermal correction to Energy 0.325273 Eh
Thermal correction to Enthalpy 0.326217 Eh
Thermal correction to Gibbs Free Energy 0.261298 Eh
Sum of electronic and zero-point Energies -818.703345 Eh
Sum of electronic and thermal Energies -818.686218 Eh
Sum of electronic and thermal Enthalpies -818.685273 Eh
Sum of electronic and thermal Free Energies -818.750193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7839 0.4181 0.0001 6.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9612 -122.2630 -132.9899 1.8075 0.0059 -0.0213

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