GENERAL INFO

Title: ch3ph3-hcooo-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67006
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H7O3P
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: -647.400553545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5069 -2.2761 1.7653 10.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2741 -51.6109 -44.0451 -3.3951 6.3531 -2.8271

JOB |

Energies

Energy Value Units
SCF Done: -647.400553545 Eh
Zero-point correction 0.088546 Eh
Thermal correction to Energy 0.097790 Eh
Thermal correction to Enthalpy 0.098734 Eh
Thermal correction to Gibbs Free Energy 0.053415 Eh
Sum of electronic and zero-point Energies -647.312008 Eh
Sum of electronic and thermal Energies -647.302764 Eh
Sum of electronic and thermal Enthalpies -647.301819 Eh
Sum of electronic and thermal Free Energies -647.347139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5069 -2.2761 1.7653 10.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2741 -51.6109 -44.0451 -3.3951 6.3531 -2.8271

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