GENERAL INFO

Title: TOL_CO_BS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: CO
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: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -113.310797768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0351 0.0000 0.0000 0.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.3256 -10.3048 -10.3048 -0.0024 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -113.310797768 Eh
Zero-point correction 0.005020 Eh
Thermal correction to Energy 0.007380 Eh
Thermal correction to Enthalpy 0.008324 Eh
Thermal correction to Gibbs Free Energy -0.014118 Eh
Sum of electronic and zero-point Energies -113.305778 Eh
Sum of electronic and thermal Energies -113.303418 Eh
Sum of electronic and thermal Enthalpies -113.302473 Eh
Sum of electronic and thermal Free Energies -113.324915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0351 0.0000 0.0000 0.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.3256 -10.3048 -10.3048 -0.0024 0.0000 0.0000

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