GENERAL INFO

Title: /Dimer/Al_H_I/RO/TS TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1030
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 48 H 46 Al 2 I 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: -2507.86078924 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.5540 1.4359 -20.5427 31.2867

Quadrupole moment

XX YY ZZ XY XZ YZ
-518.1509 -445.2346 -512.4053 2.8090 112.3092 18.2890

JOB |

Energies

Energy Value Units
SCF Done: -2507.86078924 Eh
Zero-point correction 0.830365 Eh
Thermal correction to Energy 0.881379 Eh
Thermal correction to Enthalpy 0.882324 Eh
Thermal correction to Gibbs Free Energy 0.746090 Eh
Sum of electronic and zero-point Energies -2507.030424 Eh
Sum of electronic and thermal Energies -2506.979410 Eh
Sum of electronic and thermal Enthalpies -2506.978466 Eh
Sum of electronic and thermal Free Energies -2507.114700 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.2612 1.4590 -25.5710 32.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-491.9688 -435.2843 -548.6572 7.1852 119.5338 29.6328

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