GENERAL INFO

Title: 000172866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -859.246395591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7225 2.5078 -1.2852 2.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9756 -135.7833 -140.4961 22.1401 6.3842 -1.8961

JOB |

Energies

Energy Value Units
SCF Done: -859.246384335 Eh
Zero-point correction 0.345755 Eh
Thermal correction to Energy 0.364973 Eh
Thermal correction to Enthalpy 0.365917 Eh
Thermal correction to Gibbs Free Energy 0.298139 Eh
Sum of electronic and zero-point Energies -858.900629 Eh
Sum of electronic and thermal Energies -858.881411 Eh
Sum of electronic and thermal Enthalpies -858.880467 Eh
Sum of electronic and thermal Free Energies -858.948245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5070 2.2248 1.1162 2.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2803 -121.0283 -140.8959 -11.5865 8.8870 0.1140

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