GENERAL INFO

Title: dymron_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379833
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: -844.903082450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6827 -0.9383 -5.2089 7.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9443 -110.6896 -128.8461 -4.0277 4.1919 -9.5763

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Energies

Energy Value Units
SCF Done: -844.903082450 Eh
Zero-point correction 0.335643 Eh
Thermal correction to Energy 0.354719 Eh
Thermal correction to Enthalpy 0.355663 Eh
Thermal correction to Gibbs Free Energy 0.285771 Eh
Sum of electronic and zero-point Energies -844.567439 Eh
Sum of electronic and thermal Energies -844.548363 Eh
Sum of electronic and thermal Enthalpies -844.547419 Eh
Sum of electronic and thermal Free Energies -844.617312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6827 -0.9383 -5.2089 7.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9443 -110.6896 -128.8461 -4.0277 4.1919 -9.5763

JOB |

Energies

Energy Value Units
SCF Done: -844.903082450 Eh

Energy Value Units
HF -844.9030825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6827 -0.9383 -5.2089 7.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9443 -110.6896 -128.8461 -4.0277 4.1919 -9.5763

JOB |

Energies

Energy Value Units
SCF Done: -844.903082450 Eh

Energy Value Units
HF -844.9030825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6827 -0.9383 -5.2089 7.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9443 -110.6896 -128.8461 -4.0277 4.1919 -9.5763

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -844.959393766 Eh

Energy Value Units
HF -844.9593938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6427 -0.8831 -5.1358 6.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2213 -110.7846 -128.5069 -3.8621 4.3557 -9.3820

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