GENERAL INFO

Title: ametoctradin_CONF175_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424476
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: -860.731852214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7780 7.8822 1.6525 9.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0848 -126.7969 -127.8072 -22.2496 -4.8340 -2.4680

JOB |

Energies

Energy Value Units
SCF Done: -860.731852214 Eh
Zero-point correction 0.393853 Eh
Thermal correction to Energy 0.414511 Eh
Thermal correction to Enthalpy 0.415456 Eh
Thermal correction to Gibbs Free Energy 0.342868 Eh
Sum of electronic and zero-point Energies -860.337999 Eh
Sum of electronic and thermal Energies -860.317341 Eh
Sum of electronic and thermal Enthalpies -860.316397 Eh
Sum of electronic and thermal Free Energies -860.388984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7780 7.8822 1.6525 9.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0848 -126.7969 -127.8072 -22.2496 -4.8340 -2.4680

JOB |

Energies

Energy Value Units
SCF Done: -860.731852214 Eh

Energy Value Units
HF -860.7318522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7780 7.8822 1.6525 9.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0848 -126.7969 -127.8072 -22.2496 -4.8340 -2.4680

JOB |

Energies

Energy Value Units
SCF Done: -860.731852214 Eh

Energy Value Units
HF -860.7318522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7780 7.8822 1.6525 9.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0848 -126.7969 -127.8072 -22.2496 -4.8340 -2.4680

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.788940827 Eh

Energy Value Units
HF -860.7889408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7319 7.8113 1.6385 9.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9191 -126.3628 -127.3895 -21.9422 -4.9464 -2.3258

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