GENERAL INFO

Title: dymron_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379829
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H20N2O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - 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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -844.903642587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1002 2.2125 4.5361 7.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9119 -117.4082 -123.7094 3.9401 6.5929 -4.1640

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Energies

Energy Value Units
SCF Done: -844.903642587 Eh
Zero-point correction 0.335848 Eh
Thermal correction to Energy 0.354850 Eh
Thermal correction to Enthalpy 0.355794 Eh
Thermal correction to Gibbs Free Energy 0.287011 Eh
Sum of electronic and zero-point Energies -844.567795 Eh
Sum of electronic and thermal Energies -844.548793 Eh
Sum of electronic and thermal Enthalpies -844.547849 Eh
Sum of electronic and thermal Free Energies -844.616632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1002 2.2125 4.5361 7.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9120 -117.4082 -123.7094 3.9401 6.5929 -4.1640

JOB |

Energies

Energy Value Units
SCF Done: -844.903642587 Eh

Energy Value Units
HF -844.9036426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1002 2.2125 4.5361 7.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9119 -117.4082 -123.7094 3.9401 6.5929 -4.1640

JOB |

Energies

Energy Value Units
SCF Done: -844.903642587 Eh

Energy Value Units
HF -844.9036426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1002 2.2125 4.5361 7.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9119 -117.4082 -123.7094 3.9401 6.5929 -4.1640

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -844.959955896 Eh

Energy Value Units
HF -844.9599559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0433 2.1853 4.4823 7.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3595 -117.4258 -123.3867 3.9188 6.6251 -4.2025

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