GENERAL INFO

Title: /Methanol Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28293
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 Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -670.407627918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5581 -5.6675 -0.2196 6.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3213 -80.2924 -80.1401 -2.2513 -5.0010 -4.0677

JOB |

Energies

Energy Value Units
SCF Done: -670.407627918 Eh
Zero-point correction 0.240593 Eh
Thermal correction to Energy 0.255841 Eh
Thermal correction to Enthalpy 0.256785 Eh
Thermal correction to Gibbs Free Energy 0.196508 Eh
Sum of electronic and zero-point Energies -670.167035 Eh
Sum of electronic and thermal Energies -670.151787 Eh
Sum of electronic and thermal Enthalpies -670.150843 Eh
Sum of electronic and thermal Free Energies -670.211120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5581 -5.6675 -0.2196 6.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3213 -80.2924 -80.1401 -2.2513 -5.0010 -4.0677

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