GENERAL INFO

Title: TSa-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/263
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 38 H 46 Al 1 Cl 1 N 1 O 6
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: -1998.45498489 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5984 -41.6056 13.3028 44.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.1548 -689.3889 -398.0822 -79.8796 0.5046 93.6397

JOB |

Energies

Energy Value Units
SCF Done: -1998.45498491 Eh
Zero-point correction 0.750566 Eh
Thermal correction to Energy 0.797259 Eh
Thermal correction to Enthalpy 0.798203 Eh
Thermal correction to Gibbs Free Energy 0.667020 Eh
Sum of electronic and zero-point Energies -1997.704419 Eh
Sum of electronic and thermal Energies -1997.657726 Eh
Sum of electronic and thermal Enthalpies -1997.656782 Eh
Sum of electronic and thermal Free Energies -1997.787965 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3673 -41.4970 13.3376 44.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.9487 -689.2691 -398.4730 -77.4954 0.6081 92.0923

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