GENERAL INFO

Title: 000119352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 35 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: -1019.86425295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4941 -0.0561 2.2654 4.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9450 -168.6657 -166.7220 -4.4958 -7.8644 1.8251

JOB |

Energies

Energy Value Units
SCF Done: -1019.86408491 Eh
Zero-point correction 0.521376 Eh
Thermal correction to Energy 0.549395 Eh
Thermal correction to Enthalpy 0.550339 Eh
Thermal correction to Gibbs Free Energy 0.458392 Eh
Sum of electronic and zero-point Energies -1019.342709 Eh
Sum of electronic and thermal Energies -1019.314690 Eh
Sum of electronic and thermal Enthalpies -1019.313746 Eh
Sum of electronic and thermal Free Energies -1019.405693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7104 -0.7419 1.7393 4.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7892 -165.4710 -165.5751 0.0744 -1.2671 4.6600

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