GENERAL INFO

Title: /Dimer/Al_Me_Cl/RO/TS TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1203
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 60 H 70 Al 2 Cl 1 N 2 O 7
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: -2983.05748402 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.4840 1.4983 -19.9372 30.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-590.5321 -518.6611 -581.0758 5.6559 112.3429 20.1026

JOB |

Energies

Energy Value Units
SCF Done: -2983.05748402 Eh
Zero-point correction 1.154443 Eh
Thermal correction to Energy 1.227327 Eh
Thermal correction to Enthalpy 1.228271 Eh
Thermal correction to Gibbs Free Energy 1.045015 Eh
Sum of electronic and zero-point Energies -2981.903041 Eh
Sum of electronic and thermal Energies -2981.830157 Eh
Sum of electronic and thermal Enthalpies -2981.829213 Eh
Sum of electronic and thermal Free Energies -2982.012469 Eh

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.6222 0.0464 -20.1990 32.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-614.7335 -511.7000 -587.4270 2.3719 126.9726 11.8084

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