GENERAL INFO

Title: /Water/EG_LG_water nch33_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32773
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -174.528442301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2151 -0.0006 0.0022 1.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6412 -26.2914 -26.2880 -0.3753 -0.0272 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -174.528442301 Eh
Zero-point correction 0.120874 Eh
Thermal correction to Energy 0.126118 Eh
Thermal correction to Enthalpy 0.127063 Eh
Thermal correction to Gibbs Free Energy 0.093765 Eh
Sum of electronic and zero-point Energies -174.407569 Eh
Sum of electronic and thermal Energies -174.402324 Eh
Sum of electronic and thermal Enthalpies -174.401380 Eh
Sum of electronic and thermal Free Energies -174.434677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2151 -0.0006 0.0022 1.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6412 -26.2914 -26.2880 -0.3753 -0.0272 -0.0006

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