GENERAL INFO

Title: /SupportingStructures/Profiles/M062X/TS TS1NW_M062X
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C15H30N2O2
Calculation type: Geometry optimization TS
Method(s): RM062X - 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: -849.570728090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1423 2.4589 8.7790 9.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5753 -118.0468 -118.8381 2.3410 9.0195 -3.2052

JOB |

Energies

Energy Value Units
SCF Done: -849.570728090 Eh
Zero-point correction 0.438392 Eh
Thermal correction to Energy 0.461374 Eh
Thermal correction to Enthalpy 0.462318 Eh
Thermal correction to Gibbs Free Energy 0.383757 Eh
Sum of electronic and zero-point Energies -849.132336 Eh
Sum of electronic and thermal Energies -849.109355 Eh
Sum of electronic and thermal Enthalpies -849.108410 Eh
Sum of electronic and thermal Free Energies -849.186971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1423 2.4589 8.7790 9.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5753 -118.0468 -118.8381 2.3410 9.0195 -3.2052

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