GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-nch33_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33084
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C10H17N
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: 0 1

Full point group
Full point group C1 NOp 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: -446.176252216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4754 -0.0031 -0.3595 1.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2852 -64.5068 -74.1940 0.0079 -0.4367 0.0080

JOB |

Energies

Energy Value Units
SCF Done: -446.176252216 Eh
Zero-point correction 0.248159 Eh
Thermal correction to Energy 0.262141 Eh
Thermal correction to Enthalpy 0.263085 Eh
Thermal correction to Gibbs Free Energy 0.201012 Eh
Sum of electronic and zero-point Energies -445.928093 Eh
Sum of electronic and thermal Energies -445.914111 Eh
Sum of electronic and thermal Enthalpies -445.913167 Eh
Sum of electronic and thermal Free Energies -445.975241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4754 -0.0031 -0.3595 1.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2853 -64.5068 -74.1940 0.0079 -0.4367 0.0080

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