GENERAL INFO

Title: ametoctradin_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237228
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -860.739472817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1312 -1.9699 4.1798 9.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2986 -117.0349 -128.8594 -7.8940 12.0511 -1.3570

JOB |

Energies

Energy Value Units
SCF Done: -860.739472817 Eh
Zero-point correction 0.393021 Eh
Thermal correction to Energy 0.414086 Eh
Thermal correction to Enthalpy 0.415030 Eh
Thermal correction to Gibbs Free Energy 0.341104 Eh
Sum of electronic and zero-point Energies -860.346452 Eh
Sum of electronic and thermal Energies -860.325387 Eh
Sum of electronic and thermal Enthalpies -860.324442 Eh
Sum of electronic and thermal Free Energies -860.398369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1312 -1.9699 4.1798 9.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2986 -117.0349 -128.8594 -7.8940 12.0511 -1.3570

JOB |

Energies

Energy Value Units
SCF Done: -860.739472817 Eh

Energy Value Units
HF -860.7394728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1312 -1.9699 4.1798 9.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2986 -117.0349 -128.8594 -7.8940 12.0511 -1.3570

JOB |

Energies

Energy Value Units
SCF Done: -860.739472817 Eh

Energy Value Units
HF -860.7394728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1312 -1.9699 4.1798 9.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2986 -117.0349 -128.8594 -7.8940 12.0511 -1.3570

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.796824805 Eh

Energy Value Units
HF -860.7968248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0507 -1.9296 4.1494 9.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7417 -116.7870 -128.3854 -7.7074 11.8584 -1.4845

Report data Creative Commons License
This HTML file Creative Commons License