GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nhcho ch3nhcho-nh2_6311+Gd_ch2cl2-1sp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33118
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H7N2O
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 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: -265.309373099 Eh
Zero-point correction 0.093893 Eh
Thermal correction to Energy 0.101786 Eh
Thermal correction to Enthalpy 0.102730 Eh
Thermal correction to Gibbs Free Energy 0.060110 Eh
Sum of electronic and zero-point Energies -265.215480 Eh
Sum of electronic and thermal Energies -265.207587 Eh
Sum of electronic and thermal Enthalpies -265.206643 Eh
Sum of electronic and thermal Free Energies -265.249263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3150 5.3498 -0.0218 15.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9633 -38.6535 -34.4048 -7.9131 1.6530 0.1012

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