GENERAL INFO

Title: 000132965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 I 1 O 1
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: -715.171531132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6026 0.2280 1.3571 2.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2282 -136.9935 -129.4193 0.9897 -8.6852 -1.4520

JOB |

Energies

Energy Value Units
SCF Done: -715.171402487 Eh
Zero-point correction 0.458447 Eh
Thermal correction to Energy 0.482677 Eh
Thermal correction to Enthalpy 0.483622 Eh
Thermal correction to Gibbs Free Energy 0.395393 Eh
Sum of electronic and zero-point Energies -714.712956 Eh
Sum of electronic and thermal Energies -714.688725 Eh
Sum of electronic and thermal Enthalpies -714.687781 Eh
Sum of electronic and thermal Free Energies -714.776009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6016 -0.0877 -1.3741 2.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6000 -136.2366 -130.0255 -1.4417 5.3619 -3.1621

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