GENERAL INFO

Title: /Heptane Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28321
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 Heptane
Eps= 1.911300
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -670.532109318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6117 -3.4462 0.3454 5.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1518 -84.3396 -85.2130 -3.0231 0.0578 0.9060

JOB |

Energies

Energy Value Units
SCF Done: -670.532109318 Eh
Zero-point correction 0.243448 Eh
Thermal correction to Energy 0.258221 Eh
Thermal correction to Enthalpy 0.259165 Eh
Thermal correction to Gibbs Free Energy 0.198727 Eh
Sum of electronic and zero-point Energies -670.288662 Eh
Sum of electronic and thermal Energies -670.273888 Eh
Sum of electronic and thermal Enthalpies -670.272944 Eh
Sum of electronic and thermal Free Energies -670.333382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6117 -3.4462 0.3454 5.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1518 -84.3396 -85.2130 -3.0231 0.0578 0.9060

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