GENERAL INFO

Title: /Water/ch3-EG_LG_water ch3nch33_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32754
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

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: -214.312576730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3580 -1.4829 -0.0827 1.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.9410 -26.5027 -26.9550 -0.1102 -0.0063 0.0255

JOB |

Energies

Energy Value Units
SCF Done: -214.312576730 Eh
Zero-point correction 0.164724 Eh
Thermal correction to Energy 0.171122 Eh
Thermal correction to Enthalpy 0.172066 Eh
Thermal correction to Gibbs Free Energy 0.136042 Eh
Sum of electronic and zero-point Energies -214.147853 Eh
Sum of electronic and thermal Energies -214.141455 Eh
Sum of electronic and thermal Enthalpies -214.140511 Eh
Sum of electronic and thermal Free Energies -214.176535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3580 -1.4829 -0.0827 1.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.9411 -26.5027 -26.9550 -0.1102 -0.0063 0.0255

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