GENERAL INFO

Title: /Dimer/Al_Cl_I/Poly/Extra/ICp2 ICp2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1065
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 55 H 44 Al 2 Cl 12 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: -3177.95465190 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.1758 -10.1003 -16.0664 26.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-772.2968 -642.9331 -711.4740 67.7756 106.3902 -55.8018

JOB |

Energies

Energy Value Units
SCF Done: -3177.95465190 Eh
Zero-point correction 0.888288 Eh
Thermal correction to Energy 0.966187 Eh
Thermal correction to Enthalpy 0.967131 Eh
Thermal correction to Gibbs Free Energy 0.768226 Eh
Sum of electronic and zero-point Energies -3177.066364 Eh
Sum of electronic and thermal Energies -3176.988465 Eh
Sum of electronic and thermal Enthalpies -3176.987521 Eh
Sum of electronic and thermal Free Energies -3177.186425 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.3932 -8.3681 -14.9814 25.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-768.0959 -640.0863 -698.2819 56.1078 94.6549 -38.5635

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