GENERAL INFO

Title: /Water/TS_water ch3ph2-nh2-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32317
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH7NP
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: -438.480675329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7138 1.1275 1.6171 2.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1798 -36.5588 -33.1741 13.6831 -5.4608 2.0909

JOB |

Energies

Energy Value Units
SCF Done: -438.480675329 Eh
Zero-point correction 0.074115 Eh
Thermal correction to Energy 0.081047 Eh
Thermal correction to Enthalpy 0.081991 Eh
Thermal correction to Gibbs Free Energy 0.044571 Eh
Sum of electronic and zero-point Energies -438.406560 Eh
Sum of electronic and thermal Energies -438.399628 Eh
Sum of electronic and thermal Enthalpies -438.398684 Eh
Sum of electronic and thermal Free Energies -438.436105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7138 1.1275 1.6171 2.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1798 -36.5588 -33.1741 13.6831 -5.4608 2.0909

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