GENERAL INFO

Title: /Dimer/Al_Me_Cl/Poly/Int_p Int_p
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1221
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 67 H 80 Al 2 Cl 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: -3481.39914022 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.1664 -11.2754 -15.2746 29.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-689.0928 -571.6530 -606.2470 80.1273 90.3539 -55.1783

JOB |

Energies

Energy Value Units
SCF Done: -3481.39914022 Eh
Zero-point correction 1.322248 Eh
Thermal correction to Energy 1.402852 Eh
Thermal correction to Enthalpy 1.403796 Eh
Thermal correction to Gibbs Free Energy 1.207157 Eh
Sum of electronic and zero-point Energies -3480.076892 Eh
Sum of electronic and thermal Energies -3479.996289 Eh
Sum of electronic and thermal Enthalpies -3479.995344 Eh
Sum of electronic and thermal Free Energies -3480.191984 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.8494 -11.4758 -15.9453 30.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-688.0745 -567.8799 -616.2738 71.6193 98.5302 -61.7829

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