GENERAL INFO

Title: /DCM/ch3-EG_LG_DCM ch3nh2_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32795
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5N
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: -95.8915157370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4283 0.0000 1.9197 1.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.2878 -12.6049 -16.0333 0.0000 -2.6110 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -95.8915157370 Eh
Zero-point correction 0.064106 Eh
Thermal correction to Energy 0.067507 Eh
Thermal correction to Enthalpy 0.068451 Eh
Thermal correction to Gibbs Free Energy 0.041192 Eh
Sum of electronic and zero-point Energies -95.827410 Eh
Sum of electronic and thermal Energies -95.824009 Eh
Sum of electronic and thermal Enthalpies -95.823065 Eh
Sum of electronic and thermal Free Energies -95.850323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4283 0.0000 1.9197 1.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.2878 -12.6049 -16.0333 0.0000 -2.6110 0.0000

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