GENERAL INFO

Title: 000238677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19IO8
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: -1118.67264480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2070 0.3240 -0.5715 1.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1139 -140.2535 -125.6770 10.9353 -2.9864 5.3593

JOB |

Energies

Energy Value Units
SCF Done: -1118.67266288 Eh
Zero-point correction 0.312850 Eh
Thermal correction to Energy 0.338402 Eh
Thermal correction to Enthalpy 0.339346 Eh
Thermal correction to Gibbs Free Energy 0.252769 Eh
Sum of electronic and zero-point Energies -1118.359813 Eh
Sum of electronic and thermal Energies -1118.334261 Eh
Sum of electronic and thermal Enthalpies -1118.333317 Eh
Sum of electronic and thermal Free Energies -1118.419894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0952 -0.2065 0.8043 1.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1761 -127.3541 -134.7802 2.5494 7.1269 4.9555

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