GENERAL INFO

Title: /Bimetallic/Insertion_2CO2/polycho/ts_isom/6_31G/prova3 prova3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1247
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 35 H 32 Al 1 Cl 6 I 1 N 1 O 9
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: -2187.11742392 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7540 -47.6146 -7.8902 50.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-475.3294 -884.7821 -428.4135 -159.2520 -17.4970 -70.5479

JOB |

Energies

Energy Value Units
SCF Done: -2187.11742392 Eh
Zero-point correction 0.617705 Eh
Thermal correction to Energy 0.667712 Eh
Thermal correction to Enthalpy 0.668656 Eh
Thermal correction to Gibbs Free Energy 0.529882 Eh
Sum of electronic and zero-point Energies -2186.499719 Eh
Sum of electronic and thermal Energies -2186.449712 Eh
Sum of electronic and thermal Enthalpies -2186.448768 Eh
Sum of electronic and thermal Free Energies -2186.587542 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1502 -47.5251 -8.2457 49.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-474.6202 -883.9762 -427.7031 -155.9744 -15.3153 -76.9468

Report data Creative Commons License
This HTML file Creative Commons License