GENERAL INFO

Title: /Water/adducts_water/add_ch3c6h5 ch3c6h5-nch33_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32591
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C10H17N
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: -446.166481797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6601 0.3537 0.4412 1.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8515 -66.1512 -72.8374 1.8604 -2.3592 0.1257

JOB |

Energies

Energy Value Units
SCF Done: -446.166481797 Eh
Zero-point correction 0.249155 Eh
Thermal correction to Energy 0.262804 Eh
Thermal correction to Enthalpy 0.263748 Eh
Thermal correction to Gibbs Free Energy 0.203411 Eh
Sum of electronic and zero-point Energies -445.917327 Eh
Sum of electronic and thermal Energies -445.903678 Eh
Sum of electronic and thermal Enthalpies -445.902733 Eh
Sum of electronic and thermal Free Energies -445.963070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6601 0.3537 0.4412 1.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8515 -66.1512 -72.8374 1.8604 -2.3592 0.1257

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