GENERAL INFO

Title: TS2a1-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/533
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 TS
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: -1998.45908996 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7521 -49.5286 11.2634 51.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.2122 -842.7989 -352.9213 -111.5523 23.7080 115.5200

JOB |

Energies

Energy Value Units
SCF Done: -1998.45908996 Eh
Zero-point correction 0.751287 Eh
Thermal correction to Energy 0.797911 Eh
Thermal correction to Enthalpy 0.798855 Eh
Thermal correction to Gibbs Free Energy 0.672383 Eh
Sum of electronic and zero-point Energies -1997.707803 Eh
Sum of electronic and thermal Energies -1997.661179 Eh
Sum of electronic and thermal Enthalpies -1997.660234 Eh
Sum of electronic and thermal Free Energies -1997.786707 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6568 -49.5898 11.1856 51.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.9833 -843.9757 -352.6360 -110.4821 23.4076 115.1223

Report data Creative Commons License
This HTML file Creative Commons License