GENERAL INFO

Title: /SupportingStructures/Profiles/M062X/Adducts A_N_M062X
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H17NO
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: -559.348676122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0995 -0.9088 -1.1514 3.4291

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9337 -70.7678 -77.4739 -2.2938 -3.9236 0.1076

JOB |

Energies

Energy Value Units
SCF Done: -559.348676122 Eh
Zero-point correction 0.262715 Eh
Thermal correction to Energy 0.277295 Eh
Thermal correction to Enthalpy 0.278239 Eh
Thermal correction to Gibbs Free Energy 0.220380 Eh
Sum of electronic and zero-point Energies -559.085961 Eh
Sum of electronic and thermal Energies -559.071381 Eh
Sum of electronic and thermal Enthalpies -559.070437 Eh
Sum of electronic and thermal Free Energies -559.128296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0995 -0.9088 -1.1514 3.4291

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9337 -70.7678 -77.4739 -2.2938 -3.9236 0.1076

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