GENERAL INFO

Title: /SupportingStructures/Profiles/M062X/Adducts N_W_M062X
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C4H13NO
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: -290.220926148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2777 0.7956 -0.6508 4.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0286 -39.5070 -38.0843 -9.6509 -6.1988 -1.2069

JOB |

Energies

Energy Value Units
SCF Done: -290.220926148 Eh
Zero-point correction 0.174793 Eh
Thermal correction to Energy 0.184819 Eh
Thermal correction to Enthalpy 0.185763 Eh
Thermal correction to Gibbs Free Energy 0.139096 Eh
Sum of electronic and zero-point Energies -290.046133 Eh
Sum of electronic and thermal Energies -290.036108 Eh
Sum of electronic and thermal Enthalpies -290.035163 Eh
Sum of electronic and thermal Free Energies -290.081831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2777 0.7956 -0.6508 4.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0286 -39.5070 -38.0843 -9.6509 -6.1988 -1.2069

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