GENERAL INFO

Title: /Dimer/Al_Me_Cl/Poly/Dec_TS Dec_TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1228
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 67 H 80 Al 2 Cl 1 N 2 O 10
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: -3481.39302025 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.5981 -11.3115 -16.2113 30.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-689.2129 -553.3197 -623.2972 59.6199 76.2327 -60.0716

JOB |

Energies

Energy Value Units
SCF Done: -3481.39302030 Eh
Zero-point correction 1.322705 Eh
Thermal correction to Energy 1.403472 Eh
Thermal correction to Enthalpy 1.404416 Eh
Thermal correction to Gibbs Free Energy 1.205700 Eh
Sum of electronic and zero-point Energies -3480.070315 Eh
Sum of electronic and thermal Energies -3479.989549 Eh
Sum of electronic and thermal Enthalpies -3479.988604 Eh
Sum of electronic and thermal Free Energies -3480.187320 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.6962 -11.9485 -16.8498 31.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-686.3909 -559.1068 -625.3192 63.5667 92.0100 -64.8890

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