GENERAL INFO

Title: /DCM/EG_LG_DCM ash2_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32815
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: H2As
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

Full point group
Full point group C2V NOp 4

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: -2237.16999592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1733 0.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1806 -23.8088 -25.4821 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2237.16999592 Eh
Zero-point correction 0.011550 Eh
Thermal correction to Energy 0.014423 Eh
Thermal correction to Enthalpy 0.015367 Eh
Thermal correction to Gibbs Free Energy -0.009587 Eh
Sum of electronic and zero-point Energies -2237.158446 Eh
Sum of electronic and thermal Energies -2237.155573 Eh
Sum of electronic and thermal Enthalpies -2237.154629 Eh
Sum of electronic and thermal Free Energies -2237.179583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1733 0.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1806 -23.8088 -25.4821 -0.0000 -0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License