GENERAL INFO

Title: /SupportingStructures/Benchmark/m06 TS2N
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C15H28N2O
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: -772.651353716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1194 -1.2689 -3.7797 3.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1440 -110.6580 -114.1463 3.3252 5.5999 12.3688

JOB |

Energies

Energy Value Units
SCF Done: -772.651353716 Eh
Zero-point correction 0.405309 Eh
Thermal correction to Energy 0.427160 Eh
Thermal correction to Enthalpy 0.428104 Eh
Thermal correction to Gibbs Free Energy 0.353399 Eh
Sum of electronic and zero-point Energies -772.246045 Eh
Sum of electronic and thermal Energies -772.224194 Eh
Sum of electronic and thermal Enthalpies -772.223250 Eh
Sum of electronic and thermal Free Energies -772.297954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1194 -1.2689 -3.7797 3.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1440 -110.6580 -114.1463 3.3252 5.5999 12.3688

Report data Creative Commons License
This HTML file Creative Commons License