GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cn ch3cn-nhcho_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32973
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H5N2O
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

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: -302.261097643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3986 2.8831 1.9905 3.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6650 -46.7333 -39.6721 6.3882 -5.6685 0.7449

JOB |

Energies

Energy Value Units
SCF Done: -302.261097643 Eh
Zero-point correction 0.078903 Eh
Thermal correction to Energy 0.087114 Eh
Thermal correction to Enthalpy 0.088059 Eh
Thermal correction to Gibbs Free Energy 0.044516 Eh
Sum of electronic and zero-point Energies -302.182195 Eh
Sum of electronic and thermal Energies -302.173983 Eh
Sum of electronic and thermal Enthalpies -302.173039 Eh
Sum of electronic and thermal Free Energies -302.216581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3986 2.8831 1.9905 3.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6650 -46.7333 -39.6721 6.3882 -5.6685 0.7449

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