GENERAL INFO

Title: /Water/adducts_water/add_ch3nh2 ch3nh2-och2ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32564
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H10NO
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: -250.495739362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9370 -20.1970 -20.6542 31.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2561 -122.9435 -121.6984 44.2692 45.4252 -88.2778

JOB |

Energies

Energy Value Units
SCF Done: -250.495739362 Eh
Zero-point correction 0.131827 Eh
Thermal correction to Energy 0.141126 Eh
Thermal correction to Enthalpy 0.142070 Eh
Thermal correction to Gibbs Free Energy 0.094308 Eh
Sum of electronic and zero-point Energies -250.363912 Eh
Sum of electronic and thermal Energies -250.354613 Eh
Sum of electronic and thermal Enthalpies -250.353669 Eh
Sum of electronic and thermal Free Energies -250.401431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9370 -20.1970 -20.6542 31.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2561 -122.9435 -121.6984 44.2692 45.4252 -88.2778

Report data Creative Commons License
This HTML file Creative Commons License