GENERAL INFO

Title: /DCM/EG_LG_DCM nch33_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32822
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H9N
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: 0 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: -174.529697853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0001 0.9573 0.9573

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3927 -26.3936 -30.7078 -0.0003 -0.0004 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -174.529697853 Eh
Zero-point correction 0.120348 Eh
Thermal correction to Energy 0.125672 Eh
Thermal correction to Enthalpy 0.126616 Eh
Thermal correction to Gibbs Free Energy 0.093154 Eh
Sum of electronic and zero-point Energies -174.409350 Eh
Sum of electronic and thermal Energies -174.404026 Eh
Sum of electronic and thermal Enthalpies -174.403082 Eh
Sum of electronic and thermal Free Energies -174.436544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0001 0.9573 0.9573

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3927 -26.3936 -30.7078 -0.0003 -0.0004 0.0003

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