GENERAL INFO

Title: 000051826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -628.550161279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6794 2.5580 -0.7907 3.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9547 -112.2284 -102.0294 -5.2763 1.3587 -1.1559

JOB |

Energies

Energy Value Units
SCF Done: -628.550190670 Eh
Zero-point correction 0.268270 Eh
Thermal correction to Energy 0.281943 Eh
Thermal correction to Enthalpy 0.282887 Eh
Thermal correction to Gibbs Free Energy 0.226858 Eh
Sum of electronic and zero-point Energies -628.281921 Eh
Sum of electronic and thermal Energies -628.268248 Eh
Sum of electronic and thermal Enthalpies -628.267304 Eh
Sum of electronic and thermal Free Energies -628.323333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9818 3.6029 0.6400 3.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1436 -108.1907 -102.2790 -6.9567 -1.3055 2.1461

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