GENERAL INFO

Title: /Chloroform Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28411
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 Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -670.535536841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9613 -4.0191 0.4636 5.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2716 -84.3344 -85.1530 -3.4860 0.2730 1.4748

JOB |

Energies

Energy Value Units
SCF Done: -670.535536841 Eh
Zero-point correction 0.242579 Eh
Thermal correction to Energy 0.257431 Eh
Thermal correction to Enthalpy 0.258376 Eh
Thermal correction to Gibbs Free Energy 0.197799 Eh
Sum of electronic and zero-point Energies -670.292958 Eh
Sum of electronic and thermal Energies -670.278105 Eh
Sum of electronic and thermal Enthalpies -670.277161 Eh
Sum of electronic and thermal Free Energies -670.337738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9613 -4.0191 0.4636 5.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2716 -84.3344 -85.1530 -3.4860 0.2730 1.4748

Report data Creative Commons License
This HTML file Creative Commons License