GENERAL INFO

Title: 000043189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -741.734255067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2233 0.1641 0.1413 3.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2886 -115.9717 -116.9590 2.5806 2.4724 1.5727

JOB |

Energies

Energy Value Units
SCF Done: -741.734269701 Eh
Zero-point correction 0.272496 Eh
Thermal correction to Energy 0.291326 Eh
Thermal correction to Enthalpy 0.292270 Eh
Thermal correction to Gibbs Free Energy 0.220356 Eh
Sum of electronic and zero-point Energies -741.461774 Eh
Sum of electronic and thermal Energies -741.442944 Eh
Sum of electronic and thermal Enthalpies -741.441999 Eh
Sum of electronic and thermal Free Energies -741.513914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2213 0.2416 -0.0007 3.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8383 -114.8774 -118.0849 2.9743 0.0498 -0.3081

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