GENERAL INFO

Title: cafenstrole_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369624
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H22N4O3S
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: -1466.15386710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2237 12.1164 0.7315 12.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3863 -159.3962 -149.6840 13.4359 -16.3078 3.7477

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Energies

Energy Value Units
SCF Done: -1466.15386710 Eh
Zero-point correction 0.371384 Eh
Thermal correction to Energy 0.394497 Eh
Thermal correction to Enthalpy 0.395441 Eh
Thermal correction to Gibbs Free Energy 0.318417 Eh
Sum of electronic and zero-point Energies -1465.782483 Eh
Sum of electronic and thermal Energies -1465.759370 Eh
Sum of electronic and thermal Enthalpies -1465.758426 Eh
Sum of electronic and thermal Free Energies -1465.835450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2237 12.1164 0.7315 12.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3863 -159.3962 -149.6840 13.4359 -16.3078 3.7477

JOB |

Energies

Energy Value Units
SCF Done: -1466.15386710 Eh

Energy Value Units
HF -1466.1538671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2237 12.1164 0.7315 12.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3863 -159.3962 -149.6840 13.4359 -16.3078 3.7477

JOB |

Energies

Energy Value Units
SCF Done: -1466.15386710 Eh

Energy Value Units
HF -1466.1538671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2237 12.1164 0.7315 12.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3863 -159.3962 -149.6840 13.4359 -16.3078 3.7477

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1466.27284882 Eh

Energy Value Units
HF -1466.2728488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0060 11.8455 0.7897 12.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6173 -158.3512 -149.0206 12.5707 -15.9970 3.5399

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