GENERAL INFO

Title: TS3a-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/399
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 Structure
Method(s): RB97D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -3793.31427060 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8465 -28.8992 4.9751 30.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-654.6553 -814.8184 -591.4095 76.6742 -16.4762 47.0048

JOB |

Energies

Energy Value Units
SCF Done: -3793.31427060 Eh
Zero-point correction 1.492611 Eh
Thermal correction to Energy 1.583135 Eh
Thermal correction to Enthalpy 1.584079 Eh
Thermal correction to Gibbs Free Energy 1.362082 Eh
Sum of electronic and zero-point Energies -3791.821659 Eh
Sum of electronic and thermal Energies -3791.731136 Eh
Sum of electronic and thermal Enthalpies -3791.730192 Eh
Sum of electronic and thermal Free Energies -3791.952189 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7563 -28.7663 4.7642 30.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-655.5940 -813.0112 -591.2265 77.2071 -16.6314 45.4049

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