GENERAL INFO

Title: /SupportingStructures/Profiles/M062X/Adducts I_W_W_W_M062X
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23180
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: -712.244483120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3145 -4.5916 1.1448 5.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7020 -91.9862 -92.1336 -6.6330 7.6981 12.4109

JOB |

Energies

Energy Value Units
SCF Done: -712.244483121 Eh
Zero-point correction 0.311187 Eh
Thermal correction to Energy 0.332000 Eh
Thermal correction to Enthalpy 0.332944 Eh
Thermal correction to Gibbs Free Energy 0.260489 Eh
Sum of electronic and zero-point Energies -711.933296 Eh
Sum of electronic and thermal Energies -711.912483 Eh
Sum of electronic and thermal Enthalpies -711.911539 Eh
Sum of electronic and thermal Free Energies -711.983994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3145 -4.5916 1.1448 5.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7021 -91.9862 -92.1336 -6.6330 7.6980 12.4109

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