GENERAL INFO

Title: /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/Bp86_D3/IC IC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8331
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 30 H 36 Al 1 N 1 O 5
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -1838.92293580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1773 -3.3653 0.1511 3.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6564 -285.6767 -204.0307 -18.4952 12.2084 -23.6212

JOB |

Energies

Energy Value Units
SCF Done: -1838.92293580 Eh
Zero-point correction 0.585242 Eh
Thermal correction to Energy 0.623136 Eh
Thermal correction to Enthalpy 0.624080 Eh
Thermal correction to Gibbs Free Energy 0.516089 Eh
Sum of electronic and zero-point Energies -1838.337694 Eh
Sum of electronic and thermal Energies -1838.299800 Eh
Sum of electronic and thermal Enthalpies -1838.298856 Eh
Sum of electronic and thermal Free Energies -1838.406847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1774 -3.3653 0.1510 3.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6561 -285.6758 -204.0306 -18.4948 12.2081 -23.6217

Report data Creative Commons License
This HTML file Creative Commons License