GENERAL INFO

Title: /Dichloromethane Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28381
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: -670.537589612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0840 -4.2065 0.4899 5.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9494 -84.2501 -85.1825 -3.6336 0.2725 1.5580

JOB |

Energies

Energy Value Units
SCF Done: -670.537589612 Eh
Zero-point correction 0.242565 Eh
Thermal correction to Energy 0.257350 Eh
Thermal correction to Enthalpy 0.258294 Eh
Thermal correction to Gibbs Free Energy 0.198349 Eh
Sum of electronic and zero-point Energies -670.295025 Eh
Sum of electronic and thermal Energies -670.280239 Eh
Sum of electronic and thermal Enthalpies -670.279295 Eh
Sum of electronic and thermal Free Energies -670.339240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0840 -4.2065 0.4899 5.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9494 -84.2501 -85.1825 -3.6336 0.2725 1.5580

Report data Creative Commons License
This HTML file Creative Commons License