GENERAL INFO

Title: /Dichloromethane Py_Add_Prod
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28377
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: -670.504605481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9623 -3.0203 -0.7141 3.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5411 -88.3212 -76.2266 -6.9599 3.1959 -1.5310

JOB |

Energies

Energy Value Units
SCF Done: -670.504605481 Eh
Zero-point correction 0.244288 Eh
Thermal correction to Energy 0.258351 Eh
Thermal correction to Enthalpy 0.259295 Eh
Thermal correction to Gibbs Free Energy 0.203025 Eh
Sum of electronic and zero-point Energies -670.260318 Eh
Sum of electronic and thermal Energies -670.246254 Eh
Sum of electronic and thermal Enthalpies -670.245310 Eh
Sum of electronic and thermal Free Energies -670.301580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9623 -3.0203 -0.7141 3.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5411 -88.3212 -76.2266 -6.9599 3.1959 -1.5310

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