GENERAL INFO

Title: /Water/ch3-EG_LG_water ch3nh2_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32753
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5N
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: 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: -95.8921626875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1273 -0.0326 -0.0635 2.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2699 -12.9000 -13.0681 4.4804 -0.0421 -0.4014

JOB |

Energies

Energy Value Units
SCF Done: -95.8921626875 Eh
Zero-point correction 0.064221 Eh
Thermal correction to Energy 0.067626 Eh
Thermal correction to Enthalpy 0.068570 Eh
Thermal correction to Gibbs Free Energy 0.041300 Eh
Sum of electronic and zero-point Energies -95.827941 Eh
Sum of electronic and thermal Energies -95.824537 Eh
Sum of electronic and thermal Enthalpies -95.823593 Eh
Sum of electronic and thermal Free Energies -95.850862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1273 -0.0326 -0.0635 2.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2699 -12.9000 -13.0681 4.4804 -0.0421 -0.4014

Report data Creative Commons License
This HTML file Creative Commons License