GENERAL INFO

Title: /SupportingStructures/Benchmark/m06 TS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H17NO
Calculation type: Geometry optimization TS
Method(s): RM06 - 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: -558.966503009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6571 4.3083 -6.4430 7.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0918 -67.7797 -76.4240 -3.2849 6.5709 -0.9954

JOB |

Energies

Energy Value Units
SCF Done: -558.966503009 Eh
Zero-point correction 0.258726 Eh
Thermal correction to Energy 0.273009 Eh
Thermal correction to Enthalpy 0.273953 Eh
Thermal correction to Gibbs Free Energy 0.217051 Eh
Sum of electronic and zero-point Energies -558.707777 Eh
Sum of electronic and thermal Energies -558.693494 Eh
Sum of electronic and thermal Enthalpies -558.692550 Eh
Sum of electronic and thermal Free Energies -558.749452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6571 4.3083 -6.4430 7.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0918 -67.7797 -76.4240 -3.2849 6.5709 -0.9954

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