GENERAL INFO

Title: /Initiation_Insertion/Int1 Int1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1278
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 27 H 22 Al 1 Cl 6 I 1 N 1 O 4
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: -1500.85161887 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7822 -49.2790 -12.6146 51.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.7413 -838.8186 -374.4837 -105.5499 -42.0713 -129.7875

JOB |

Energies

Energy Value Units
SCF Done: -1500.85161887 Eh
Zero-point correction 0.431641 Eh
Thermal correction to Energy 0.470366 Eh
Thermal correction to Enthalpy 0.471310 Eh
Thermal correction to Gibbs Free Energy 0.353222 Eh
Sum of electronic and zero-point Energies -1500.419978 Eh
Sum of electronic and thermal Energies -1500.381253 Eh
Sum of electronic and thermal Enthalpies -1500.380309 Eh
Sum of electronic and thermal Free Energies -1500.498397 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7501 -49.3833 -12.4893 52.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.1104 -841.1841 -373.3509 -105.4370 -41.3128 -128.5068

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