GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nh2 ch3nh2-c6h5_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33037
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H10N
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: -327.643963451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8707 -4.3401 -3.1462 7.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6517 -64.1743 -59.6293 14.2983 7.2283 -4.1851

JOB |

Energies

Energy Value Units
SCF Done: -327.643963451 Eh
Zero-point correction 0.151914 Eh
Thermal correction to Energy 0.161447 Eh
Thermal correction to Enthalpy 0.162392 Eh
Thermal correction to Gibbs Free Energy 0.114470 Eh
Sum of electronic and zero-point Energies -327.492049 Eh
Sum of electronic and thermal Energies -327.482516 Eh
Sum of electronic and thermal Enthalpies -327.481572 Eh
Sum of electronic and thermal Free Energies -327.529493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8707 -4.3401 -3.1462 7.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6517 -64.1743 -59.6293 14.2983 7.2283 -4.1851

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