GENERAL INFO

Title: co_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97334
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: CO
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: 0 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: -113.322728497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2033 0.0000 -0.0000 0.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.2898 -9.9485 -9.9485 -0.0701 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -113.322728497 Eh
Zero-point correction 0.005008 Eh
Thermal correction to Energy 0.007369 Eh
Thermal correction to Enthalpy 0.008313 Eh
Thermal correction to Gibbs Free Energy -0.014124 Eh
Sum of electronic and zero-point Energies -113.317720 Eh
Sum of electronic and thermal Energies -113.315360 Eh
Sum of electronic and thermal Enthalpies -113.314415 Eh
Sum of electronic and thermal Free Energies -113.336852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2033 -0.0000 0.0000 0.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.2898 -9.9485 -9.9485 -0.0701 -0.0000 0.0000

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