GENERAL INFO

Title: /Dimer/Al_Me_I/Insertion/Int2 Int2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1192
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] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -3168.06117009 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.8509 -6.5001 -12.7334 24.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-599.6398 -511.6268 -560.5919 23.2192 71.7571 -24.9081

JOB |

Energies

Energy Value Units
SCF Done: -3168.06117009 Eh
Zero-point correction 1.171134 Eh
Thermal correction to Energy 1.246320 Eh
Thermal correction to Enthalpy 1.247264 Eh
Thermal correction to Gibbs Free Energy 1.061506 Eh
Sum of electronic and zero-point Energies -3166.890036 Eh
Sum of electronic and thermal Energies -3166.814850 Eh
Sum of electronic and thermal Enthalpies -3166.813906 Eh
Sum of electronic and thermal Free Energies -3166.999664 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.6395 -6.6712 -14.3270 25.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-596.8422 -510.8185 -575.0013 24.0036 77.4428 -25.1978

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