GENERAL INFO

Title: /Water/adducts_water/add_ch3nhcho ch3nhcho-c6h5_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32538
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H10NO
Calculation type: Geometry optimization Minimum
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: -441.039238162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.8484 5.7969 -6.4914 29.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.4363 -75.3837 -80.9316 -55.8076 13.2467 4.6418

JOB |

Energies

Energy Value Units
SCF Done: -441.039238162 Eh
Zero-point correction 0.161551 Eh
Thermal correction to Energy 0.172911 Eh
Thermal correction to Enthalpy 0.173855 Eh
Thermal correction to Gibbs Free Energy 0.119785 Eh
Sum of electronic and zero-point Energies -440.877687 Eh
Sum of electronic and thermal Energies -440.866327 Eh
Sum of electronic and thermal Enthalpies -440.865383 Eh
Sum of electronic and thermal Free Energies -440.919453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.8484 5.7969 -6.4914 29.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.4363 -75.3837 -80.9316 -55.8076 13.2467 4.6418

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