GENERAL INFO

Title: GEOM13_Base_HCO3_1-
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5286
Program: Gaussian 16 ES64L-G16RevA.03
Author: montilla, marc
Formula: CHO3
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3(BJ)
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 C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent 2,2,2-TriFluoroEthanol
Eps= 26.726000
Eps(inf)= 1.665906

JOB |

Energies

Energy Value Units
SCF Done: -264.352925428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2366 -0.2001 0.0001 3.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8671 -31.6920 -22.7282 -0.3362 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -264.352925428 Eh
Zero-point correction 0.025457 Eh
Thermal correction to Energy 0.029030 Eh
Thermal correction to Enthalpy 0.029974 Eh
Thermal correction to Gibbs Free Energy -0.000350 Eh
Sum of electronic and zero-point Energies -264.327469 Eh
Sum of electronic and thermal Energies -264.323895 Eh
Sum of electronic and thermal Enthalpies -264.322951 Eh
Sum of electronic and thermal Free Energies -264.353276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2366 -0.2001 0.0001 3.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8671 -31.6920 -22.7282 -0.3362 0.0000 0.0000

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