GENERAL INFO

Title: /Cyclohexane Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C10H15NO3
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 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 CycloHexane
Eps= 2.016500
Eps(inf)= 2.035188

JOB |

Energies

Energy Value Units
SCF Done: -670.531635320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6356 -3.4778 0.3494 5.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9063 -84.3309 -85.2107 -3.0438 0.0684 0.9214

JOB |

Energies

Energy Value Units
SCF Done: -670.531635320 Eh
Zero-point correction 0.243398 Eh
Thermal correction to Energy 0.258180 Eh
Thermal correction to Enthalpy 0.259124 Eh
Thermal correction to Gibbs Free Energy 0.198596 Eh
Sum of electronic and zero-point Energies -670.288237 Eh
Sum of electronic and thermal Energies -670.273455 Eh
Sum of electronic and thermal Enthalpies -670.272511 Eh
Sum of electronic and thermal Free Energies -670.333040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6356 -3.4778 0.3494 5.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9063 -84.3309 -85.2107 -3.0438 0.0684 0.9214

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