GENERAL INFO

Title: /Water Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28203
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -670.401709972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4124 -6.0464 -1.0058 6.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1039 -81.5416 -78.7592 -1.1652 -4.0490 -5.6589

JOB |

Energies

Energy Value Units
SCF Done: -670.401709972 Eh
Zero-point correction 0.240559 Eh
Thermal correction to Energy 0.255851 Eh
Thermal correction to Enthalpy 0.256795 Eh
Thermal correction to Gibbs Free Energy 0.196620 Eh
Sum of electronic and zero-point Energies -670.161151 Eh
Sum of electronic and thermal Energies -670.145859 Eh
Sum of electronic and thermal Enthalpies -670.144915 Eh
Sum of electronic and thermal Free Energies -670.205090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4124 -6.0464 -1.0058 6.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1040 -81.5416 -78.7592 -1.1652 -4.0490 -5.6589

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