GENERAL INFO

Title: TMAcation
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C4H12N
Calculation type: Geometry optimization Minimum
Method(s): RB97D3 - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 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 Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -214.190061342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -0.0004 0.0006 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4670 -26.4797 -26.4899 -0.0011 0.0025 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -214.190061342 Eh
Zero-point correction 0.160552 Eh
Thermal correction to Energy 0.167287 Eh
Thermal correction to Enthalpy 0.168231 Eh
Thermal correction to Gibbs Free Energy 0.131571 Eh
Sum of electronic and zero-point Energies -214.029510 Eh
Sum of electronic and thermal Energies -214.022774 Eh
Sum of electronic and thermal Enthalpies -214.021830 Eh
Sum of electronic and thermal Free Energies -214.058490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -0.0004 0.0006 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4670 -26.4797 -26.4899 -0.0011 0.0025 -0.0040

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