GENERAL INFO

Title: Int3b-cis-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/362
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: -3793.31056520 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2579 -24.2377 0.1030 24.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-627.7870 -738.3060 -598.3800 26.6584 -4.2905 8.5788

JOB |

Energies

Energy Value Units
SCF Done: -3793.31056520 Eh
Zero-point correction 1.494078 Eh
Thermal correction to Energy 1.583679 Eh
Thermal correction to Enthalpy 1.584623 Eh
Thermal correction to Gibbs Free Energy 1.367750 Eh
Sum of electronic and zero-point Energies -3791.816487 Eh
Sum of electronic and thermal Energies -3791.726886 Eh
Sum of electronic and thermal Enthalpies -3791.725942 Eh
Sum of electronic and thermal Free Energies -3791.942815 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0948 -25.1132 2.0731 25.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-608.5231 -757.6952 -598.8218 6.6479 -4.8183 20.9595

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