GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3oh ch3oh-nhcho_6311+Gd_ch2cl2sp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32890
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6NO2
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: -285.216213873 Eh
Zero-point correction 0.084416 Eh
Thermal correction to Energy 0.092749 Eh
Thermal correction to Enthalpy 0.093693 Eh
Thermal correction to Gibbs Free Energy 0.049276 Eh
Sum of electronic and zero-point Energies -285.131797 Eh
Sum of electronic and thermal Energies -285.123465 Eh
Sum of electronic and thermal Enthalpies -285.122521 Eh
Sum of electronic and thermal Free Energies -285.166938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8847 -1.5678 3.4236 10.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1294 -39.0810 -36.0610 -5.9412 -3.4331 1.1871

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