GENERAL INFO

Title: /Water/adducts_water/add_ch3oh ch3oh-nh2_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32666
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6NO
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

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: -171.810036743

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9427 6.5223 0.5244 12.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7667 -37.1494 -25.9566 17.8354 15.2603 -3.4339

JOB |

Energies

Energy Value Units
SCF Done: -171.810036743
Zero-point correction 0.071591 Eh
Thermal correction to Energy 0.079257 Eh
Thermal correction to Enthalpy 0.080201 Eh
Thermal correction to Gibbs Free Energy 0.040479 Eh
Sum of electronic and zero-point Energies -171.738445 Eh
Sum of electronic and thermal Energies -171.730780 Eh
Sum of electronic and thermal Enthalpies -171.729835 Eh
Sum of electronic and thermal Free Energies -171.769557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9427 6.5223 0.5244 12.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7667 -37.1494 -25.9566 17.8354 15.2603 -3.4339

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