GENERAL INFO

Title: /Solv_Opt/B3LYP/TS1 TS1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17907
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 27 H 24 Al 1 Cl 6 I 1 N 1 O 4
Calculation type: Geometry optimization TS
Method(s): RB3LYP
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: -1502.73921091 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4689 -26.4095 -12.6865 31.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-355.3447 -489.3321 -346.7560 -66.8660 -24.5245 -91.1509

JOB |

Energies

Energy Value Units
SCF Done: -1502.73921091 Eh
Zero-point correction 0.458822 Eh
Thermal correction to Energy 0.498847 Eh
Thermal correction to Enthalpy 0.499791 Eh
Thermal correction to Gibbs Free Energy 0.380530 Eh
Sum of electronic and zero-point Energies -1502.280389 Eh
Sum of electronic and thermal Energies -1502.240364 Eh
Sum of electronic and thermal Enthalpies -1502.239420 Eh
Sum of electronic and thermal Free Energies -1502.358681 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0177 -30.4073 -12.8217 34.7907

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.3018 -536.6099 -346.4021 -78.0308 -23.1200 -109.1228

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