GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nch33 ch3nch33-cn_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33081
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H12N2
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: -307.308116150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.9637 0.5062 0.0091 22.9693

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7900 -46.3541 -41.5402 -2.6783 -0.0237 -0.0136

JOB |

Energies

Energy Value Units
SCF Done: -307.308116150 Eh
Zero-point correction 0.170081 Eh
Thermal correction to Energy 0.180635 Eh
Thermal correction to Enthalpy 0.181579 Eh
Thermal correction to Gibbs Free Energy 0.131980 Eh
Sum of electronic and zero-point Energies -307.138035 Eh
Sum of electronic and thermal Energies -307.127482 Eh
Sum of electronic and thermal Enthalpies -307.126537 Eh
Sum of electronic and thermal Free Energies -307.176136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.9637 0.5062 0.0091 22.9693

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7900 -46.3541 -41.5402 -2.6783 -0.0237 -0.0136

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