GENERAL INFO

Title: ch3ph2-co-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66957
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5OP
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: 0 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: -495.841284418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4172 -0.5311 -0.8664 1.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4788 -32.3419 -33.4568 -1.4664 -2.9975 -1.0589

JOB |

Energies

Energy Value Units
SCF Done: -495.841284418 Eh
Zero-point correction 0.059604 Eh
Thermal correction to Energy 0.065892 Eh
Thermal correction to Enthalpy 0.066836 Eh
Thermal correction to Gibbs Free Energy 0.027597 Eh
Sum of electronic and zero-point Energies -495.781681 Eh
Sum of electronic and thermal Energies -495.775392 Eh
Sum of electronic and thermal Enthalpies -495.774448 Eh
Sum of electronic and thermal Free Energies -495.813688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4172 -0.5311 -0.8664 1.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4788 -32.3419 -33.4568 -1.4664 -2.9975 -1.0589

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