GENERAL INFO

Title: /SupportingStructures/Benchmark/pbe1pbe TS2NW
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C15H30N2O2
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE - 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: -848.717458367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3883 -5.4229 4.2324 7.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0393 -145.5225 -125.4772 18.1310 -8.4642 24.0982

JOB |

Energies

Energy Value Units
SCF Done: -848.717458367 Eh
Zero-point correction 0.434195 Eh
Thermal correction to Energy 0.459227 Eh
Thermal correction to Enthalpy 0.460171 Eh
Thermal correction to Gibbs Free Energy 0.375907 Eh
Sum of electronic and zero-point Energies -848.283263 Eh
Sum of electronic and thermal Energies -848.258232 Eh
Sum of electronic and thermal Enthalpies -848.257288 Eh
Sum of electronic and thermal Free Energies -848.341551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3883 -5.4229 4.2324 7.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0393 -145.5225 -125.4772 18.1310 -8.4642 24.0982

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