GENERAL INFO

Title: 01-CsHCO3-mes
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120651
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: CHCsO3
Calculation type: Geometry optimization Minimum
Method(s): AsymmetricIEFPCM
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Mesitylene
Eps= 2.265000
Eps(inf)= 2.248200

JOB |

Energies

Energy Value Units
SCF Done: -284.199362150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1489 -1.6386 0.0005 12.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4509 -47.6860 -39.9321 6.2176 -0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -284.199362150 Eh
Zero-point correction 0.028053 Eh
Thermal correction to Energy 0.036553 Eh
Thermal correction to Enthalpy 0.037830 Eh
Thermal correction to Gibbs Free Energy -0.018475 Eh
Sum of electronic and zero-point Energies -284.171309 Eh
Sum of electronic and thermal Energies -284.162809 Eh
Sum of electronic and thermal Enthalpies -284.161532 Eh
Sum of electronic and thermal Free Energies -284.217837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1489 -1.6386 0.0005 12.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4509 -47.6860 -39.9321 6.2176 -0.0004 -0.0003

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