GENERAL INFO

Title: tolprocarb_CONF57_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/267079
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: -1257.56887277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7510 -2.1044 -4.1404 4.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9860 -144.6414 -151.6817 0.0720 3.8189 4.8900

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Energies

Energy Value Units
SCF Done: -1257.56887277 Eh
Zero-point correction 0.361348 Eh
Thermal correction to Energy 0.385844 Eh
Thermal correction to Enthalpy 0.386789 Eh
Thermal correction to Gibbs Free Energy 0.304542 Eh
Sum of electronic and zero-point Energies -1257.207525 Eh
Sum of electronic and thermal Energies -1257.183028 Eh
Sum of electronic and thermal Enthalpies -1257.182084 Eh
Sum of electronic and thermal Free Energies -1257.264331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7510 -2.1044 -4.1404 4.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9860 -144.6414 -151.6817 0.0720 3.8189 4.8900

JOB |

Energies

Energy Value Units
SCF Done: -1257.56887277 Eh

Energy Value Units
HF -1257.5688728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7510 -2.1044 -4.1404 4.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9860 -144.6414 -151.6817 0.0720 3.8189 4.8900

JOB |

Energies

Energy Value Units
SCF Done: -1257.56887277 Eh

Energy Value Units
HF -1257.5688728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7510 -2.1044 -4.1404 4.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9860 -144.6414 -151.6817 0.0720 3.8189 4.8900

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1257.65045998 Eh

Energy Value Units
HF -1257.65046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7312 -2.0856 -3.9825 4.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9305 -143.8647 -151.2341 0.0313 3.7974 5.1801

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