GENERAL INFO

Title: tolpyralate_CONF1294_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377506
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H28N2O9S
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: -2002.30379667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6855 5.2981 -4.2465 9.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0043 -199.6703 -193.6916 28.7112 -8.2413 -1.3440

JOB |

Energies

Energy Value Units
SCF Done: -2002.30379667 Eh
Zero-point correction 0.483721 Eh
Thermal correction to Energy 0.518747 Eh
Thermal correction to Enthalpy 0.519691 Eh
Thermal correction to Gibbs Free Energy 0.413350 Eh
Sum of electronic and zero-point Energies -2001.820075 Eh
Sum of electronic and thermal Energies -2001.785050 Eh
Sum of electronic and thermal Enthalpies -2001.784106 Eh
Sum of electronic and thermal Free Energies -2001.890447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6855 5.2981 -4.2465 9.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0043 -199.6703 -193.6916 28.7112 -8.2413 -1.3440

JOB |

Energies

Energy Value Units
SCF Done: -2002.30379667 Eh

Energy Value Units
HF -2002.3037967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6855 5.2981 -4.2465 9.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0043 -199.6703 -193.6916 28.7112 -8.2413 -1.3440

JOB |

Energies

Energy Value Units
SCF Done: -2002.30379667 Eh

Energy Value Units
HF -2002.3037967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6855 5.2981 -4.2465 9.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0043 -199.6703 -193.6916 28.7112 -8.2413 -1.3440

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2002.46023622 Eh

Energy Value Units
HF -2002.4602362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7808 5.1421 -4.0908 9.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4868 -198.7376 -193.2279 27.4812 -8.2299 -1.3556

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