GENERAL INFO

Title: Int2a3-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/487
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: -3793.33636791 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.9005 -32.8089 12.2457 38.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-677.8755 -854.5531 -639.1914 120.8225 -62.7446 112.2045

JOB |

Energies

Energy Value Units
SCF Done: -3793.33636791 Eh
Zero-point correction 1.492793 Eh
Thermal correction to Energy 1.584322 Eh
Thermal correction to Enthalpy 1.585266 Eh
Thermal correction to Gibbs Free Energy 1.360346 Eh
Sum of electronic and zero-point Energies -3791.843575 Eh
Sum of electronic and thermal Energies -3791.752046 Eh
Sum of electronic and thermal Enthalpies -3791.751101 Eh
Sum of electronic and thermal Free Energies -3791.976022 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7521 -34.6956 10.5501 39.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-660.4534 -884.6269 -633.5492 118.2189 -55.9765 98.2976

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