GENERAL INFO

Title: ametoctradin_CONF75_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424472
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H25N5
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: -860.731075800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8357 -5.8988 1.5736 9.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3071 -122.6447 -126.8636 -20.1967 6.0330 0.8836

JOB |

Energies

Energy Value Units
SCF Done: -860.731075800 Eh
Zero-point correction 0.393214 Eh
Thermal correction to Energy 0.414154 Eh
Thermal correction to Enthalpy 0.415098 Eh
Thermal correction to Gibbs Free Energy 0.341645 Eh
Sum of electronic and zero-point Energies -860.337862 Eh
Sum of electronic and thermal Energies -860.316922 Eh
Sum of electronic and thermal Enthalpies -860.315977 Eh
Sum of electronic and thermal Free Energies -860.389431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8357 -5.8988 1.5736 9.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3071 -122.6447 -126.8636 -20.1967 6.0330 0.8836

JOB |

Energies

Energy Value Units
SCF Done: -860.731075800 Eh

Energy Value Units
HF -860.7310758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8357 -5.8988 1.5736 9.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3071 -122.6447 -126.8636 -20.1967 6.0330 0.8836

JOB |

Energies

Energy Value Units
SCF Done: -860.731075800 Eh

Energy Value Units
HF -860.7310758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8357 -5.8988 1.5736 9.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3071 -122.6447 -126.8636 -20.1967 6.0330 0.8836

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.788244849 Eh

Energy Value Units
HF -860.7882448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7701 -5.8408 1.5695 9.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9938 -122.2597 -126.4118 -19.8123 6.0394 0.7384

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