GENERAL INFO

Title: 000138369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 I 1 O 5
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: -890.822374959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6922 -0.9134 -0.1914 1.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6894 -123.0661 -136.2299 -1.0047 -5.4605 -1.7357

JOB |

Energies

Energy Value Units
SCF Done: -890.822438580 Eh
Zero-point correction 0.257597 Eh
Thermal correction to Energy 0.278357 Eh
Thermal correction to Enthalpy 0.279302 Eh
Thermal correction to Gibbs Free Energy 0.202424 Eh
Sum of electronic and zero-point Energies -890.564841 Eh
Sum of electronic and thermal Energies -890.544081 Eh
Sum of electronic and thermal Enthalpies -890.543137 Eh
Sum of electronic and thermal Free Energies -890.620015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7494 0.4808 -0.7466 1.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6908 -134.0005 -125.1267 -2.7560 -1.4339 -5.3568

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