GENERAL INFO

Title: /Dimer/Al_Me_I/Insertion/TS3/Frozen Frozen
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1188
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 61 H 70 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: -3168.06172268 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.2010 -7.1054 -14.7410 24.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-588.8794 -512.2269 -570.9842 34.0370 81.4995 -25.4969

JOB |

Energies

Energy Value Units
SCF Done: -3168.06172268 Eh
Zero-point correction 1.170180 Eh
Thermal correction to Energy 1.244756 Eh
Thermal correction to Enthalpy 1.245701 Eh
Thermal correction to Gibbs Free Energy 1.060298 Eh
Sum of electronic and zero-point Energies -3166.891543 Eh
Sum of electronic and thermal Energies -3166.816966 Eh
Sum of electronic and thermal Enthalpies -3166.816022 Eh
Sum of electronic and thermal Free Energies -3167.001425 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1403 -6.9711 -15.4654 24.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-586.8594 -511.8798 -579.1615 31.6828 83.3197 -25.3135

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