GENERAL INFO

Title: /Gas_Opt/M06_2X/TS2 TS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17957
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

JOB |

Energies

Energy Value Units
SCF Done: -1690.42452263 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3246 -46.8293 -9.6915 48.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-387.6612 -809.9355 -381.4537 -108.0239 -14.0872 -95.7743

JOB |

Energies

Energy Value Units
SCF Done: -1690.42452263 Eh
Zero-point correction 0.479502 Eh
Thermal correction to Energy 0.521497 Eh
Thermal correction to Enthalpy 0.522441 Eh
Thermal correction to Gibbs Free Energy 0.399087 Eh
Sum of electronic and zero-point Energies -1689.945021 Eh
Sum of electronic and thermal Energies -1689.903026 Eh
Sum of electronic and thermal Enthalpies -1689.902081 Eh
Sum of electronic and thermal Free Energies -1690.025436 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3099 -46.8649 -9.6466 48.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-387.7481 -810.5331 -381.3070 -108.0043 -13.9450 -95.5393

Report data Creative Commons License
This HTML file Creative Commons License