GENERAL INFO

Title: /Toluene Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28205
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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -670.533684025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6662 -3.5624 -0.0003 5.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1695 -84.2927 -85.1870 -3.1045 -0.0005 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -670.533684025 Eh
Zero-point correction 0.243269 Eh
Thermal correction to Energy 0.257969 Eh
Thermal correction to Enthalpy 0.258913 Eh
Thermal correction to Gibbs Free Energy 0.199580 Eh
Sum of electronic and zero-point Energies -670.290415 Eh
Sum of electronic and thermal Energies -670.275715 Eh
Sum of electronic and thermal Enthalpies -670.274771 Eh
Sum of electronic and thermal Free Energies -670.334104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6662 -3.5624 -0.0003 5.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1695 -84.2927 -85.1870 -3.1045 -0.0005 -0.0008

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