GENERAL INFO

Title: TS3a-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/460
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: -3793.32397385 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1435 -27.2431 8.3534 29.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-663.5760 -782.9427 -618.5363 72.9843 -45.2182 69.7421

JOB |

Energies

Energy Value Units
SCF Done: -3793.32397385 Eh
Zero-point correction 1.491089 Eh
Thermal correction to Energy 1.582374 Eh
Thermal correction to Enthalpy 1.583318 Eh
Thermal correction to Gibbs Free Energy 1.360889 Eh
Sum of electronic and zero-point Energies -3791.832885 Eh
Sum of electronic and thermal Energies -3791.741600 Eh
Sum of electronic and thermal Enthalpies -3791.740656 Eh
Sum of electronic and thermal Free Energies -3791.963085 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5106 -27.8429 9.0167 31.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-672.0148 -789.2159 -618.4169 84.6931 -44.1761 80.1781

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