GENERAL INFO

Title: 000225554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19IO2
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: -553.624104344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3203 -0.1326 -1.5007 2.7665

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8641 -95.2231 -98.3291 2.0519 -5.6116 -4.5754

JOB |

Energies

Energy Value Units
SCF Done: -553.624106812 Eh
Zero-point correction 0.273556 Eh
Thermal correction to Energy 0.290338 Eh
Thermal correction to Enthalpy 0.291282 Eh
Thermal correction to Gibbs Free Energy 0.224369 Eh
Sum of electronic and zero-point Energies -553.350551 Eh
Sum of electronic and thermal Energies -553.333769 Eh
Sum of electronic and thermal Enthalpies -553.332824 Eh
Sum of electronic and thermal Free Energies -553.399738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2334 -0.7490 1.4514 2.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0066 -97.9067 -96.0707 -1.0339 -3.3705 5.5811

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