GENERAL INFO

Title: /Dimer/Al_Me_I/Poly/IC_p IC_p
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1172
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 67 H 80 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: -3477.82195846 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3343 -5.1026 -12.8445 20.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-641.3029 -551.8686 -596.0171 40.9198 46.4613 -26.1180

JOB |

Energies

Energy Value Units
SCF Done: -3477.82195846 Eh
Zero-point correction 1.320251 Eh
Thermal correction to Energy 1.402016 Eh
Thermal correction to Enthalpy 1.402960 Eh
Thermal correction to Gibbs Free Energy 1.201356 Eh
Sum of electronic and zero-point Energies -3476.501708 Eh
Sum of electronic and thermal Energies -3476.419942 Eh
Sum of electronic and thermal Enthalpies -3476.418998 Eh
Sum of electronic and thermal Free Energies -3476.620602 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.0815 -5.2029 -14.1331 21.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-639.0761 -550.5004 -607.7954 39.4238 47.4740 -26.7132

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