GENERAL INFO

Title: /Water/TS_water ch3ph2-c6h5-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32311
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H10P
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -614.194910779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1498 -1.2344 -0.0102 1.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6889 -66.5908 -66.5038 13.8637 -7.8742 0.8597

JOB |

Energies

Energy Value Units
SCF Done: -614.194910779 Eh
Zero-point correction 0.138528 Eh
Thermal correction to Energy 0.148635 Eh
Thermal correction to Enthalpy 0.149579 Eh
Thermal correction to Gibbs Free Energy 0.099943 Eh
Sum of electronic and zero-point Energies -614.056382 Eh
Sum of electronic and thermal Energies -614.046276 Eh
Sum of electronic and thermal Enthalpies -614.045331 Eh
Sum of electronic and thermal Free Energies -614.094968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1498 -1.2344 -0.0102 1.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6889 -66.5908 -66.5038 13.8637 -7.8742 0.8597

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