GENERAL INFO

Title: tolprocarb_CONF52_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400225
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H21F3N2O3
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: -1257.56886588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7665 -2.0312 -4.1766 4.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1408 -144.8450 -151.6091 -0.2215 3.9621 4.9232

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Energies

Energy Value Units
SCF Done: -1257.56886588 Eh
Zero-point correction 0.361295 Eh
Thermal correction to Energy 0.385817 Eh
Thermal correction to Enthalpy 0.386761 Eh
Thermal correction to Gibbs Free Energy 0.304348 Eh
Sum of electronic and zero-point Energies -1257.207571 Eh
Sum of electronic and thermal Energies -1257.183049 Eh
Sum of electronic and thermal Enthalpies -1257.182105 Eh
Sum of electronic and thermal Free Energies -1257.264517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7665 -2.0312 -4.1766 4.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1408 -144.8450 -151.6091 -0.2215 3.9621 4.9232

JOB |

Energies

Energy Value Units
SCF Done: -1257.56886588 Eh

Energy Value Units
HF -1257.5688659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7665 -2.0312 -4.1766 4.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1408 -144.8450 -151.6091 -0.2215 3.9621 4.9232

JOB |

Energies

Energy Value Units
SCF Done: -1257.56886588 Eh

Energy Value Units
HF -1257.5688659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7665 -2.0312 -4.1766 4.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1408 -144.8450 -151.6091 -0.2215 3.9621 4.9232

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1257.65045799 Eh

Energy Value Units
HF -1257.650458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7485 -2.0166 -4.0112 4.8181

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1065 -144.0572 -151.1664 -0.2394 3.9066 5.2062

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