GENERAL INFO

Title: 000068574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -860.460684600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8114 -1.1607 -1.3655 3.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5715 -139.4446 -142.5937 -8.2461 -6.2031 -2.3267

JOB |

Energies

Energy Value Units
SCF Done: -860.460640660 Eh
Zero-point correction 0.368924 Eh
Thermal correction to Energy 0.388628 Eh
Thermal correction to Enthalpy 0.389572 Eh
Thermal correction to Gibbs Free Energy 0.320447 Eh
Sum of electronic and zero-point Energies -860.091717 Eh
Sum of electronic and thermal Energies -860.072013 Eh
Sum of electronic and thermal Enthalpies -860.071068 Eh
Sum of electronic and thermal Free Energies -860.140193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9726 0.4874 -1.4277 3.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4119 -142.2794 -142.6216 -8.6700 7.5241 2.9678

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