GENERAL INFO

Title: /Dimer/Al_H_I/Poly/Int_p Int_p
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1013
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 55 H 56 Al 2 I 1 N 2 O 10
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: -3006.19209497 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.6959 -12.5922 -14.8774 31.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-617.8083 -496.3021 -525.9026 80.4740 95.2020 -60.9686

JOB |

Energies

Energy Value Units
SCF Done: -3006.19209497 Eh
Zero-point correction 0.997855 Eh
Thermal correction to Energy 1.058003 Eh
Thermal correction to Enthalpy 1.058947 Eh
Thermal correction to Gibbs Free Energy 0.905290 Eh
Sum of electronic and zero-point Energies -3005.194240 Eh
Sum of electronic and thermal Energies -3005.134092 Eh
Sum of electronic and thermal Enthalpies -3005.133148 Eh
Sum of electronic and thermal Free Energies -3005.286805 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.3292 -13.3070 -17.8068 32.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-607.7021 -486.2079 -554.9401 79.0399 99.8997 -68.4936

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