GENERAL INFO

Title: /Dichloromethane Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28383
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -670.404281169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5931 -5.1397 1.4606 6.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3856 -84.8862 -85.6021 -7.4882 -0.1825 -0.0414

JOB |

Energies

Energy Value Units
SCF Done: -670.404281169 Eh
Zero-point correction 0.240236 Eh
Thermal correction to Energy 0.255798 Eh
Thermal correction to Enthalpy 0.256742 Eh
Thermal correction to Gibbs Free Energy 0.194608 Eh
Sum of electronic and zero-point Energies -670.164045 Eh
Sum of electronic and thermal Energies -670.148484 Eh
Sum of electronic and thermal Enthalpies -670.147539 Eh
Sum of electronic and thermal Free Energies -670.209674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5931 -5.1397 1.4606 6.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3856 -84.8862 -85.6021 -7.4882 -0.1825 -0.0414

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