GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-nhcho_6311+Gd_ch2cl2_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33082
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -441.098814323

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6065 -3.6842 -9.2362 14.5389

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3307 -71.4004 -83.4143 -9.5638 -22.7790 1.8331

JOB |

Energies

Energy Value Units
SCF Done: -441.098814323
Zero-point correction 0.160782 Eh
Thermal correction to Energy 0.172064 Eh
Thermal correction to Enthalpy 0.173008 Eh
Thermal correction to Gibbs Free Energy 0.119629 Eh
Sum of electronic and zero-point Energies -440.938033 Eh
Sum of electronic and thermal Energies -440.926751 Eh
Sum of electronic and thermal Enthalpies -440.925807 Eh
Sum of electronic and thermal Free Energies -440.979186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6065 -3.6842 -9.2362 14.5389

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3307 -71.4004 -83.4143 -9.5638 -22.7790 1.8331

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