GENERAL INFO

Title: /Chlorobenzene Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28421
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 ChloroBenzene
Eps= 5.696800
Eps(inf)= 2.322881

JOB |

Energies

Energy Value Units
SCF Done: -670.537084253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9743 -3.9739 0.4236 5.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2782 -84.2085 -85.2231 -3.4315 0.2792 1.3368

JOB |

Energies

Energy Value Units
SCF Done: -670.537084253 Eh
Zero-point correction 0.242814 Eh
Thermal correction to Energy 0.257618 Eh
Thermal correction to Enthalpy 0.258562 Eh
Thermal correction to Gibbs Free Energy 0.198170 Eh
Sum of electronic and zero-point Energies -670.294271 Eh
Sum of electronic and thermal Energies -670.279466 Eh
Sum of electronic and thermal Enthalpies -670.278522 Eh
Sum of electronic and thermal Free Energies -670.338914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9743 -3.9739 0.4236 5.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2782 -84.2085 -85.2231 -3.4315 0.2792 1.3368

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