GENERAL INFO

Title: /SupportingStructures/Benchmark/b3lyp_631d TS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H17NO
Calculation type: Geometry optimization TS
Method(s): RB3LYP - 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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -559.385251153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2974 3.9217 -7.5256 8.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3641 -67.1400 -78.6727 -2.4749 6.3943 -2.7902

JOB |

Energies

Energy Value Units
SCF Done: -559.385251153 Eh
Zero-point correction 0.260547 Eh
Thermal correction to Energy 0.275019 Eh
Thermal correction to Enthalpy 0.275963 Eh
Thermal correction to Gibbs Free Energy 0.218246 Eh
Sum of electronic and zero-point Energies -559.124704 Eh
Sum of electronic and thermal Energies -559.110233 Eh
Sum of electronic and thermal Enthalpies -559.109288 Eh
Sum of electronic and thermal Free Energies -559.167005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2974 3.9217 -7.5256 8.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3641 -67.1400 -78.6727 -2.4749 6.3943 -2.7902

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