GENERAL INFO

Title: /DCM/TS_DCM ch3ph2-och2ch3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33296
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H10OP
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: -537.014194479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4361 -0.0962 0.6414 0.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3550 -46.8490 -52.3991 4.1721 -11.3401 1.5369

JOB |

Energies

Energy Value Units
SCF Done: -537.014194479 Eh
Zero-point correction 0.119167 Eh
Thermal correction to Energy 0.128205 Eh
Thermal correction to Enthalpy 0.129149 Eh
Thermal correction to Gibbs Free Energy 0.084624 Eh
Sum of electronic and zero-point Energies -536.895027 Eh
Sum of electronic and thermal Energies -536.885989 Eh
Sum of electronic and thermal Enthalpies -536.885045 Eh
Sum of electronic and thermal Free Energies -536.929570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4361 -0.0962 0.6414 0.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3550 -46.8490 -52.3991 4.1721 -11.3401 1.5369

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