GENERAL INFO

Title: /Ethanol Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28361
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 Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -670.537063573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4268 -5.0085 0.7869 6.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7296 -84.7801 -85.0754 -4.4844 0.8838 3.4275

JOB |

Energies

Energy Value Units
SCF Done: -670.537063573 Eh
Zero-point correction 0.241963 Eh
Thermal correction to Energy 0.256708 Eh
Thermal correction to Enthalpy 0.257652 Eh
Thermal correction to Gibbs Free Energy 0.198275 Eh
Sum of electronic and zero-point Energies -670.295100 Eh
Sum of electronic and thermal Energies -670.280356 Eh
Sum of electronic and thermal Enthalpies -670.279412 Eh
Sum of electronic and thermal Free Energies -670.338789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4268 -5.0085 0.7869 6.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7296 -84.7801 -85.0754 -4.4844 0.8838 3.4275

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