GENERAL INFO

Title: Int3a-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/401
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: -3793.31843127 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7633 -26.3270 7.9404 29.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-657.3224 -766.2615 -620.7185 71.4824 -42.3895 65.0198

JOB |

Energies

Energy Value Units
SCF Done: -3793.31843127 Eh
Zero-point correction 1.493333 Eh
Thermal correction to Energy 1.583593 Eh
Thermal correction to Enthalpy 1.584537 Eh
Thermal correction to Gibbs Free Energy 1.364934 Eh
Sum of electronic and zero-point Energies -3791.825099 Eh
Sum of electronic and thermal Energies -3791.734839 Eh
Sum of electronic and thermal Enthalpies -3791.733895 Eh
Sum of electronic and thermal Free Energies -3791.953498 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1687 -24.5884 6.2367 25.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-641.6505 -741.8775 -617.4941 41.5399 -28.8957 50.7583

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