GENERAL INFO

Title: /Dibutylether Py_Add_Prod
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28388
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 DiButylEther
Eps= 3.047300
Eps(inf)= 1.957761

JOB |

Energies

Energy Value Units
SCF Done: -670.499324528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8997 -2.8324 -0.6560 3.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2861 -88.2725 -76.7438 -6.1018 2.9430 -1.4956

JOB |

Energies

Energy Value Units
SCF Done: -670.499324528 Eh
Zero-point correction 0.244863 Eh
Thermal correction to Energy 0.258857 Eh
Thermal correction to Enthalpy 0.259801 Eh
Thermal correction to Gibbs Free Energy 0.203760 Eh
Sum of electronic and zero-point Energies -670.254461 Eh
Sum of electronic and thermal Energies -670.240467 Eh
Sum of electronic and thermal Enthalpies -670.239523 Eh
Sum of electronic and thermal Free Energies -670.295565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8997 -2.8324 -0.6560 3.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2861 -88.2725 -76.7438 -6.1017 2.9430 -1.4956

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