GENERAL INFO

Title: cafenstrole_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369621
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: -1466.15423046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8372 13.0131 -1.6442 13.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6361 -159.9517 -148.5674 -11.3835 -10.8277 -0.9458

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Energies

Energy Value Units
SCF Done: -1466.15423046 Eh
Zero-point correction 0.372004 Eh
Thermal correction to Energy 0.396659 Eh
Thermal correction to Enthalpy 0.397603 Eh
Thermal correction to Gibbs Free Energy 0.316443 Eh
Sum of electronic and zero-point Energies -1465.782227 Eh
Sum of electronic and thermal Energies -1465.757571 Eh
Sum of electronic and thermal Enthalpies -1465.756627 Eh
Sum of electronic and thermal Free Energies -1465.837787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8372 13.0131 -1.6442 13.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6361 -159.9517 -148.5674 -11.3835 -10.8277 -0.9458

JOB |

Energies

Energy Value Units
SCF Done: -1466.15423046 Eh

Energy Value Units
HF -1466.1542305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8372 13.0131 -1.6442 13.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6361 -159.9517 -148.5674 -11.3835 -10.8277 -0.9458

JOB |

Energies

Energy Value Units
SCF Done: -1466.15423046 Eh

Energy Value Units
HF -1466.1542305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8372 13.0131 -1.6442 13.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6361 -159.9517 -148.5674 -11.3835 -10.8277 -0.9458

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1466.27314554 Eh

Energy Value Units
HF -1466.2731455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6174 12.7254 -1.6198 13.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8684 -158.8800 -147.8793 -10.5372 -10.5473 -0.8663

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