GENERAL INFO

Title: /DCM/ch3-EG_LG_DCM ch3ash2_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32805
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5As
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

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2276.99641758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0382 0.0000 0.3676 1.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2556 -26.3239 -28.0828 0.0000 1.0702 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2276.99641758 Eh
Zero-point correction 0.051742 Eh
Thermal correction to Energy 0.055763 Eh
Thermal correction to Enthalpy 0.056707 Eh
Thermal correction to Gibbs Free Energy 0.025778 Eh
Sum of electronic and zero-point Energies -2276.944676 Eh
Sum of electronic and thermal Energies -2276.940654 Eh
Sum of electronic and thermal Enthalpies -2276.939710 Eh
Sum of electronic and thermal Free Energies -2276.970639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0382 0.0000 0.3676 1.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2556 -26.3239 -28.0828 0.0000 1.0702 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License