GENERAL INFO

Title: /SupportingStructures/Benchmark/wb97xd TS2W
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H19NO2
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
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: -635.651926870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2632 -2.3113 7.1802 7.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8562 -83.8982 -106.7778 13.5009 -34.6090 4.9915

JOB |

Energies

Energy Value Units
SCF Done: -635.651926870 Eh
Zero-point correction 0.285167 Eh
Thermal correction to Energy 0.301807 Eh
Thermal correction to Enthalpy 0.302751 Eh
Thermal correction to Gibbs Free Energy 0.240249 Eh
Sum of electronic and zero-point Energies -635.366759 Eh
Sum of electronic and thermal Energies -635.350120 Eh
Sum of electronic and thermal Enthalpies -635.349176 Eh
Sum of electronic and thermal Free Energies -635.411678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2632 -2.3113 7.1802 7.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8562 -83.8982 -106.7778 13.5009 -34.6090 4.9915

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