GENERAL INFO

Title: /Water/adducts_water/add_ch3nch33 ch3nch33-nh2_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32544
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H14N2
Calculation type: Geometry optimization Minimum
Method(s): b3lyp nosymm - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -270.357986099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2427 21.2998 1.0035 22.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9467 -138.1092 -39.4439 37.8318 3.8775 -3.5011

JOB |

Energies

Energy Value Units
SCF Done: -270.357986099 Eh
Zero-point correction 0.184862 Eh
Thermal correction to Energy 0.195903 Eh
Thermal correction to Enthalpy 0.196847 Eh
Thermal correction to Gibbs Free Energy 0.146908 Eh
Sum of electronic and zero-point Energies -270.173124 Eh
Sum of electronic and thermal Energies -270.162083 Eh
Sum of electronic and thermal Enthalpies -270.161139 Eh
Sum of electronic and thermal Free Energies -270.211078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2427 21.2998 1.0035 22.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9467 -138.1092 -39.4439 37.8318 3.8775 -3.5011

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