GENERAL INFO

Title: /p_Xylene Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28243
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: -670.399854875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3032 -4.4482 1.3591 5.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7306 -85.2153 -85.5577 -6.6307 -0.1447 0.3520

JOB |

Energies

Energy Value Units
SCF Done: -670.399854875 Eh
Zero-point correction 0.240985 Eh
Thermal correction to Energy 0.256372 Eh
Thermal correction to Enthalpy 0.257316 Eh
Thermal correction to Gibbs Free Energy 0.195628 Eh
Sum of electronic and zero-point Energies -670.158870 Eh
Sum of electronic and thermal Energies -670.143483 Eh
Sum of electronic and thermal Enthalpies -670.142539 Eh
Sum of electronic and thermal Free Energies -670.204227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3032 -4.4482 1.3591 5.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7306 -85.2153 -85.5577 -6.6307 -0.1447 0.3520

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