GENERAL INFO

Title: TS2b2-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/502
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: -1998.45211556 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7707 -46.7514 9.5104 49.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.2312 -783.8763 -352.3439 -143.5598 22.1169 86.8296

JOB |

Energies

Energy Value Units
SCF Done: -1998.45211556 Eh
Zero-point correction 0.751853 Eh
Thermal correction to Energy 0.798176 Eh
Thermal correction to Enthalpy 0.799120 Eh
Thermal correction to Gibbs Free Energy 0.670729 Eh
Sum of electronic and zero-point Energies -1997.700262 Eh
Sum of electronic and thermal Energies -1997.653940 Eh
Sum of electronic and thermal Enthalpies -1997.652995 Eh
Sum of electronic and thermal Free Energies -1997.781387 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0866 -46.5841 9.3909 49.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.3093 -781.2473 -354.5245 -145.9053 22.2593 82.5511

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