GENERAL INFO

Title: chf2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308069
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: CHF2
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group CS NOp 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -238.096821219 Eh

Spin

S^2

S**2 before annihilation = 0.7523

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9556 1.6941 -0.0000 1.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.4227 -14.6382 -18.1220 -1.2246 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -238.096821219 Eh
Zero-point correction 0.019089 Eh
Thermal correction to Energy 0.022204 Eh
Thermal correction to Enthalpy 0.023149 Eh
Thermal correction to Gibbs Free Energy -0.005952 Eh
Sum of electronic and zero-point Energies -238.077732 Eh
Sum of electronic and thermal Energies -238.074617 Eh
Sum of electronic and thermal Enthalpies -238.073673 Eh
Sum of electronic and thermal Free Energies -238.102773 Eh

Spin

S^2

S**2 before annihilation = 0.7523

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9556 1.6941 0.0000 1.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.4227 -14.6382 -18.1220 -1.2246 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License