GENERAL INFO

Title: Int3b-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/477
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 75 H 92 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: -3793.33068724 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8794 -32.1322 17.7434 36.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-594.9162 -819.1586 -730.4438 27.7254 -27.4821 144.3728

JOB |

Energies

Energy Value Units
SCF Done: -3793.33068724 Eh
Zero-point correction 1.495201 Eh
Thermal correction to Energy 1.585772 Eh
Thermal correction to Enthalpy 1.586716 Eh
Thermal correction to Gibbs Free Energy 1.367072 Eh
Sum of electronic and zero-point Energies -3791.835487 Eh
Sum of electronic and thermal Energies -3791.744915 Eh
Sum of electronic and thermal Enthalpies -3791.743971 Eh
Sum of electronic and thermal Free Energies -3791.963615 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0179 -30.4064 13.4909 33.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-599.3341 -784.1639 -691.4277 24.8460 -27.4841 102.0237

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