GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cn ch3cn-cn_6311+Gd-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32990
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H3N2
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: -225.789426336

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2481 -0.2959 0.0004 10.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1375 -34.4161 -32.3029 0.1250 -0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -225.789426336
Zero-point correction 0.050837 Eh
Thermal correction to Energy 0.058458 Eh
Thermal correction to Enthalpy 0.059402 Eh
Thermal correction to Gibbs Free Energy 0.016636 Eh
Sum of electronic and zero-point Energies -225.738590 Eh
Sum of electronic and thermal Energies -225.730968 Eh
Sum of electronic and thermal Enthalpies -225.730024 Eh
Sum of electronic and thermal Free Energies -225.772791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2481 -0.2959 0.0004 10.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1375 -34.4161 -32.3029 0.1250 -0.0005 -0.0001

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