GENERAL INFO

Title: /Tetrahydrofuran Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28221
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -670.535973005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0382 -4.0742 0.3921 5.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6587 -84.1907 -85.2294 -3.5249 0.4082 1.3204

JOB |

Energies

Energy Value Units
SCF Done: -670.535973005 Eh
Zero-point correction 0.242862 Eh
Thermal correction to Energy 0.257620 Eh
Thermal correction to Enthalpy 0.258565 Eh
Thermal correction to Gibbs Free Energy 0.198483 Eh
Sum of electronic and zero-point Energies -670.293111 Eh
Sum of electronic and thermal Energies -670.278353 Eh
Sum of electronic and thermal Enthalpies -670.277408 Eh
Sum of electronic and thermal Free Energies -670.337490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0382 -4.0742 0.3921 5.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6587 -84.1907 -85.2294 -3.5249 0.4082 1.3204

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