GENERAL INFO

Title: /Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_CC_Tests/TS_H/After After
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8064
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 31 H 36 Al 1 N 1 O 7
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm - Grimme-D2
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: -2026.89432059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4011 8.5597 -1.2199 8.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5989 -55.0957 -239.4391 38.8236 20.2524 5.0347

JOB |

Energies

Energy Value Units
SCF Done: -2026.89432059 Eh
Zero-point correction 0.625941 Eh
Thermal correction to Energy 0.665277 Eh
Thermal correction to Enthalpy 0.666221 Eh
Thermal correction to Gibbs Free Energy 0.554450 Eh
Sum of electronic and zero-point Energies -2026.268380 Eh
Sum of electronic and thermal Energies -2026.229043 Eh
Sum of electronic and thermal Enthalpies -2026.228099 Eh
Sum of electronic and thermal Free Energies -2026.339870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4011 8.5597 -1.2199 8.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5990 -55.0959 -239.4392 38.8237 20.2524 5.0348

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