GENERAL INFO

Title: dymron_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379832
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: -844.903059733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7550 -0.9767 -5.1323 7.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2986 -110.7801 -129.0061 3.8928 -4.5546 -9.7399

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Energies

Energy Value Units
SCF Done: -844.903059733 Eh
Zero-point correction 0.335609 Eh
Thermal correction to Energy 0.354710 Eh
Thermal correction to Enthalpy 0.355654 Eh
Thermal correction to Gibbs Free Energy 0.285429 Eh
Sum of electronic and zero-point Energies -844.567450 Eh
Sum of electronic and thermal Energies -844.548350 Eh
Sum of electronic and thermal Enthalpies -844.547406 Eh
Sum of electronic and thermal Free Energies -844.617631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7550 -0.9767 -5.1323 7.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2986 -110.7801 -129.0061 3.8928 -4.5546 -9.7399

JOB |

Energies

Energy Value Units
SCF Done: -844.903059733 Eh

Energy Value Units
HF -844.9030597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7550 -0.9767 -5.1323 7.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2986 -110.7801 -129.0061 3.8928 -4.5546 -9.7399

JOB |

Energies

Energy Value Units
SCF Done: -844.903059733 Eh

Energy Value Units
HF -844.9030597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7550 -0.9767 -5.1323 7.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2986 -110.7801 -129.0061 3.8928 -4.5546 -9.7399

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -844.959362174 Eh

Energy Value Units
HF -844.9593622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7147 -0.9186 -5.0633 6.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5964 -110.8732 -128.6476 3.7216 -4.6952 -9.5366

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