GENERAL INFO

Title: /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3BJ/IC IC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8315
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): RB3LYP - Grimme-D3(BJ)
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: -1839.02411117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0266 -3.6777 -0.3449 3.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.4230 -294.4803 -207.2424 -21.2567 7.8425 -33.4693

JOB |

Energies

Energy Value Units
SCF Done: -1839.02411117 Eh
Zero-point correction 0.603359 Eh
Thermal correction to Energy 0.640660 Eh
Thermal correction to Enthalpy 0.641604 Eh
Thermal correction to Gibbs Free Energy 0.533955 Eh
Sum of electronic and zero-point Energies -1838.420752 Eh
Sum of electronic and thermal Energies -1838.383451 Eh
Sum of electronic and thermal Enthalpies -1838.382507 Eh
Sum of electronic and thermal Free Energies -1838.490157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0266 -3.6777 -0.3449 3.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.4229 -294.4804 -207.2423 -21.2565 7.8424 -33.4695

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