GENERAL INFO

Title: dymron_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379830
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: -844.903642564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1011 2.2149 4.5352 7.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9087 -117.4105 -123.7096 -3.9388 -6.5942 -4.1705

JOB |

Energies

Energy Value Units
SCF Done: -844.903642564 Eh
Zero-point correction 0.335846 Eh
Thermal correction to Energy 0.354849 Eh
Thermal correction to Enthalpy 0.355793 Eh
Thermal correction to Gibbs Free Energy 0.287008 Eh
Sum of electronic and zero-point Energies -844.567797 Eh
Sum of electronic and thermal Energies -844.548794 Eh
Sum of electronic and thermal Enthalpies -844.547849 Eh
Sum of electronic and thermal Free Energies -844.616634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1011 2.2149 4.5352 7.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9087 -117.4105 -123.7096 -3.9388 -6.5942 -4.1705

JOB |

Energies

Energy Value Units
SCF Done: -844.903642564 Eh

Energy Value Units
HF -844.9036426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1011 2.2149 4.5352 7.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9087 -117.4105 -123.7096 -3.9388 -6.5942 -4.1705

JOB |

Energies

Energy Value Units
SCF Done: -844.903642564 Eh

Energy Value Units
HF -844.9036426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1011 2.2149 4.5352 7.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9087 -117.4105 -123.7096 -3.9388 -6.5942 -4.1705

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -844.959955855 Eh

Energy Value Units
HF -844.9599559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0443 2.1877 4.4815 7.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3559 -117.4281 -123.3870 -3.9175 -6.6265 -4.2087

Report data Creative Commons License
This HTML file Creative Commons License