GENERAL INFO

Title: /p_Xylene Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28235
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 p-Xylene
Eps= 2.270500
Eps(inf)= 2.237418

JOB |

Energies

Energy Value Units
SCF Done: -670.533014110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6501 -3.5380 -0.0002 5.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3600 -84.2996 -85.1880 -3.0866 -0.0009 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -670.533014110 Eh
Zero-point correction 0.243305 Eh
Thermal correction to Energy 0.258002 Eh
Thermal correction to Enthalpy 0.258946 Eh
Thermal correction to Gibbs Free Energy 0.199621 Eh
Sum of electronic and zero-point Energies -670.289709 Eh
Sum of electronic and thermal Energies -670.275012 Eh
Sum of electronic and thermal Enthalpies -670.274068 Eh
Sum of electronic and thermal Free Energies -670.333393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6501 -3.5380 -0.0002 5.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3600 -84.2996 -85.1880 -3.0866 -0.0009 -0.0009

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