GENERAL INFO

Title: /DCM/ch3-EG_LG_DCM ch3nch33_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32796
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H12N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -214.312688567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 0.0016 -0.0024 0.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8388 -26.8473 -26.8445 0.0032 0.0021 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -214.312688567 Eh
Zero-point correction 0.164354 Eh
Thermal correction to Energy 0.170854 Eh
Thermal correction to Enthalpy 0.171798 Eh
Thermal correction to Gibbs Free Energy 0.135553 Eh
Sum of electronic and zero-point Energies -214.148335 Eh
Sum of electronic and thermal Energies -214.141834 Eh
Sum of electronic and thermal Enthalpies -214.140890 Eh
Sum of electronic and thermal Free Energies -214.177136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 0.0016 -0.0024 0.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8388 -26.8473 -26.8445 0.0032 0.0021 -0.0008

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