GENERAL INFO

Title: TS3b-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/420
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 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: -3793.31167992 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1011 -25.9751 13.6574 29.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-643.7061 -746.0597 -658.7516 13.5285 -50.5468 58.6904

JOB |

Energies

Energy Value Units
SCF Done: -3793.31167992 Eh
Zero-point correction 1.491067 Eh
Thermal correction to Energy 1.581059 Eh
Thermal correction to Enthalpy 1.582003 Eh
Thermal correction to Gibbs Free Energy 1.360621 Eh
Sum of electronic and zero-point Energies -3791.820613 Eh
Sum of electronic and thermal Energies -3791.730621 Eh
Sum of electronic and thermal Enthalpies -3791.729677 Eh
Sum of electronic and thermal Free Energies -3791.951059 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7662 -25.9864 13.4200 29.8100

Quadrupole moment

XX YY ZZ XY XZ YZ
-643.3939 -746.3133 -657.1162 11.2413 -49.2790 56.6311

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