GENERAL INFO

Title: /Dimer/Al_H_I/Insertion/TS2/Scan Scan
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1042
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 49 H 46 Al 2 I 1 N 2 O 9
Calculation type: Geometry optimization Minimum
Method(s): RB97D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Frozen section

JOB |

Energies

Energy Value Units
SCF Done: -2695.71124437 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.5747 -8.3123 -18.2189 29.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-524.3953 -424.2896 -501.6696 39.8401 99.3814 -32.4153

JOB |

Energies

Energy Value Units
SCF Done: -2695.71124437 Eh
Zero-point correction 0.849202 Eh
Thermal correction to Energy 0.903801 Eh
Thermal correction to Enthalpy 0.904745 Eh
Thermal correction to Gibbs Free Energy 0.761098 Eh
Sum of electronic and zero-point Energies -2694.862042 Eh
Sum of electronic and thermal Energies -2694.807443 Eh
Sum of electronic and thermal Enthalpies -2694.806499 Eh
Sum of electronic and thermal Free Energies -2694.950146 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.1899 -7.7531 -20.6976 31.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-526.8147 -428.7885 -516.9078 39.2909 112.3527 -30.1632

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