GENERAL INFO

Title: /SupportingStructures/Profiles/M062X/Adducts Int_W_W_M062X
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H21NO3
Calculation type: Geometry optimization Minimum
Method(s): RM062X - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -712.251584165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3370 2.9927 2.2889 3.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8465 -86.3804 -102.8157 2.3067 -2.1709 -0.2103

JOB |

Energies

Energy Value Units
SCF Done: -712.251584165 Eh
Zero-point correction 0.316593 Eh
Thermal correction to Energy 0.335038 Eh
Thermal correction to Enthalpy 0.335982 Eh
Thermal correction to Gibbs Free Energy 0.268610 Eh
Sum of electronic and zero-point Energies -711.934992 Eh
Sum of electronic and thermal Energies -711.916547 Eh
Sum of electronic and thermal Enthalpies -711.915602 Eh
Sum of electronic and thermal Free Energies -711.982975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3370 2.9927 2.2889 3.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8464 -86.3804 -102.8157 2.3067 -2.1710 -0.2103

Report data Creative Commons License
This HTML file Creative Commons License