GENERAL INFO

Title: ch3o-_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67018
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3O
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: -115.272468851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0007 -4.8176 4.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.3262 -16.3252 -20.8465 -0.0002 -0.0001 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -115.272468851 Eh
Zero-point correction 0.038087 Eh
Thermal correction to Energy 0.040982 Eh
Thermal correction to Enthalpy 0.041926 Eh
Thermal correction to Gibbs Free Energy 0.015793 Eh
Sum of electronic and zero-point Energies -115.234381 Eh
Sum of electronic and thermal Energies -115.231487 Eh
Sum of electronic and thermal Enthalpies -115.230542 Eh
Sum of electronic and thermal Free Energies -115.256675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0007 -4.8176 4.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.3262 -16.3252 -20.8465 -0.0002 -0.0001 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License