GENERAL INFO

Title: hco3_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97330
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: CHO3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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 UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -264.555028125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9921 3.5331 -6.0679 15.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5203 -31.7642 -30.2053 13.9848 -17.8132 4.6906

JOB |

Energies

Energy Value Units
SCF Done: -264.555028125 Eh
Zero-point correction 0.026180 Eh
Thermal correction to Energy 0.029695 Eh
Thermal correction to Enthalpy 0.030639 Eh
Thermal correction to Gibbs Free Energy 0.000416 Eh
Sum of electronic and zero-point Energies -264.528848 Eh
Sum of electronic and thermal Energies -264.525333 Eh
Sum of electronic and thermal Enthalpies -264.524389 Eh
Sum of electronic and thermal Free Energies -264.554612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9921 3.5331 -6.0679 15.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5203 -31.7642 -30.2053 13.9848 -17.8132 4.6906

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