GENERAL INFO

Title: /Dimer/Al_Cl_I/Insertion/Int2 Int2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1096
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 49 H 34 Al 2 Cl 12 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: -2868.96703593 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.1743 -11.3379 -16.3282 31.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-743.3348 -612.3358 -676.4009 47.0309 129.0054 -50.0305

JOB |

Energies

Energy Value Units
SCF Done: -2868.96703593 Eh
Zero-point correction 0.732014 Eh
Thermal correction to Energy 0.802521 Eh
Thermal correction to Enthalpy 0.803465 Eh
Thermal correction to Gibbs Free Energy 0.624083 Eh
Sum of electronic and zero-point Energies -2868.235022 Eh
Sum of electronic and thermal Energies -2868.164515 Eh
Sum of electronic and thermal Enthalpies -2868.163570 Eh
Sum of electronic and thermal Free Energies -2868.342953 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.2872 -10.3373 -14.6433 27.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-718.1772 -605.5340 -664.1492 37.7483 109.4896 -44.0532

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