GENERAL INFO

Title: /DCM/TS_DCM ch3ph2-nhcho-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33295
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H7NOP
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -551.884094293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8607 -2.6187 -1.6496 3.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4420 -46.4398 -49.1008 -5.4347 -21.2587 -3.0571

JOB |

Energies

Energy Value Units
SCF Done: -551.884094293 Eh
Zero-point correction 0.085606 Eh
Thermal correction to Energy 0.094104 Eh
Thermal correction to Enthalpy 0.095048 Eh
Thermal correction to Gibbs Free Energy 0.051488 Eh
Sum of electronic and zero-point Energies -551.798489 Eh
Sum of electronic and thermal Energies -551.789990 Eh
Sum of electronic and thermal Enthalpies -551.789046 Eh
Sum of electronic and thermal Free Energies -551.832606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8607 -2.6187 -1.6496 3.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4420 -46.4398 -49.1008 -5.4347 -21.2587 -3.0571

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