GENERAL INFO

Title: /Initiation_Insertion/TS1 TS1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1274
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 27 H 22 Al 1 Cl 6 I 1 N 1 O 4
Calculation type: Geometry optimization TS
Method(s): RB97D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -1500.82494677 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.9481 -39.6567 -14.4179 45.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.2421 -682.0281 -368.1001 -123.3324 -63.0576 -112.7484

JOB |

Energies

Energy Value Units
SCF Done: -1500.82494677 Eh
Zero-point correction 0.430941 Eh
Thermal correction to Energy 0.468632 Eh
Thermal correction to Enthalpy 0.469576 Eh
Thermal correction to Gibbs Free Energy 0.356712 Eh
Sum of electronic and zero-point Energies -1500.394006 Eh
Sum of electronic and thermal Energies -1500.356315 Eh
Sum of electronic and thermal Enthalpies -1500.355370 Eh
Sum of electronic and thermal Free Energies -1500.468235 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.2315 -39.4502 -14.6049 45.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-419.4086 -678.1951 -369.2016 -124.5785 -65.4245 -112.8532

Report data Creative Commons License
This HTML file Creative Commons License