GENERAL INFO

Title: 000182988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -858.262457527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7851 0.7762 -0.0130 6.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9570 -128.6102 -139.3700 -0.4681 0.0075 -0.1036

JOB |

Energies

Energy Value Units
SCF Done: -858.262459254 Eh
Zero-point correction 0.335969 Eh
Thermal correction to Energy 0.354559 Eh
Thermal correction to Enthalpy 0.355503 Eh
Thermal correction to Gibbs Free Energy 0.286744 Eh
Sum of electronic and zero-point Energies -857.926490 Eh
Sum of electronic and thermal Energies -857.907901 Eh
Sum of electronic and thermal Enthalpies -857.906956 Eh
Sum of electronic and thermal Free Energies -857.975715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8103 0.5113 -0.0006 6.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0248 -128.4578 -139.3708 1.5433 -0.0009 -0.0031

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