GENERAL INFO

Title: /Isopropylbenzene Py_Add_Prod
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28308
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 IsoPropylBenzene
Eps= 2.371200
Eps(inf)= 2.224572

JOB |

Energies

Energy Value Units
SCF Done: -670.499220691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8450 -2.7693 -0.6024 2.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3739 -88.1955 -77.0084 -5.8219 2.8640 -1.5273

JOB |

Energies

Energy Value Units
SCF Done: -670.499220692 Eh
Zero-point correction 0.245237 Eh
Thermal correction to Energy 0.259141 Eh
Thermal correction to Enthalpy 0.260085 Eh
Thermal correction to Gibbs Free Energy 0.204332 Eh
Sum of electronic and zero-point Energies -670.253983 Eh
Sum of electronic and thermal Energies -670.240080 Eh
Sum of electronic and thermal Enthalpies -670.239136 Eh
Sum of electronic and thermal Free Energies -670.294889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8450 -2.7693 -0.6024 2.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3739 -88.1955 -77.0084 -5.8219 2.8640 -1.5273

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