GENERAL INFO

Title: TSb-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/277
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: -1998.45971162 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7809 -40.6009 15.5844 44.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.0030 -681.9820 -410.2539 -95.7655 18.0560 100.4215

JOB |

Energies

Energy Value Units
SCF Done: -1998.45971162 Eh
Zero-point correction 0.750809 Eh
Thermal correction to Energy 0.797022 Eh
Thermal correction to Enthalpy 0.797966 Eh
Thermal correction to Gibbs Free Energy 0.671612 Eh
Sum of electronic and zero-point Energies -1997.708903 Eh
Sum of electronic and thermal Energies -1997.662690 Eh
Sum of electronic and thermal Enthalpies -1997.661746 Eh
Sum of electronic and thermal Free Energies -1997.788100 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6526 -40.3975 15.9068 44.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.1002 -679.7585 -413.6446 -94.1260 18.4045 101.1268

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