GENERAL INFO

Title: /Solv_Opt/M06_2x/TS3 TS3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17883
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 28 H 24 Al 1 Cl 6 I 1 N 1 O 6
Calculation type: Geometry optimization TS
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1-Hexanol
Eps= 12.510000
Eps(inf)= 2.010157

JOB |

Energies

Energy Value Units
SCF Done: -1690.49440606 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1913 -33.0604 -15.5699 37.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.5431 -555.4038 -433.2159 -102.4843 8.1333 -96.7820

JOB |

Energies

Energy Value Units
SCF Done: -1690.49440606 Eh
Zero-point correction 0.482465 Eh
Thermal correction to Energy 0.522901 Eh
Thermal correction to Enthalpy 0.523845 Eh
Thermal correction to Gibbs Free Energy 0.407536 Eh
Sum of electronic and zero-point Energies -1690.011941 Eh
Sum of electronic and thermal Energies -1689.971505 Eh
Sum of electronic and thermal Enthalpies -1689.970561 Eh
Sum of electronic and thermal Free Energies -1690.086870 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0988 -32.4548 -15.4393 37.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-391.0709 -538.8824 -427.2122 -114.2565 2.4336 -100.9223

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