GENERAL INFO

Title: 000124584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 33 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: -828.396008231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2396 -0.1866 0.8690 1.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4886 -140.8794 -140.7243 -20.2110 7.1839 1.2191

JOB |

Energies

Energy Value Units
SCF Done: -828.395929861 Eh
Zero-point correction 0.468519 Eh
Thermal correction to Energy 0.493371 Eh
Thermal correction to Enthalpy 0.494316 Eh
Thermal correction to Gibbs Free Energy 0.407367 Eh
Sum of electronic and zero-point Energies -827.927411 Eh
Sum of electronic and thermal Energies -827.902558 Eh
Sum of electronic and thermal Enthalpies -827.901614 Eh
Sum of electronic and thermal Free Energies -827.988563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2602 -0.2729 -0.8152 1.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.1448 -139.7932 -140.1744 17.6166 0.8758 -0.6689

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