GENERAL INFO

Title: tolprocarb_CONF49_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400227
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: -1257.56853847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9406 -2.0118 -3.9475 4.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2200 -145.0029 -151.0141 2.5718 5.6639 4.9760

JOB |

Energies

Energy Value Units
SCF Done: -1257.56853847 Eh
Zero-point correction 0.361017 Eh
Thermal correction to Energy 0.385589 Eh
Thermal correction to Enthalpy 0.386533 Eh
Thermal correction to Gibbs Free Energy 0.303699 Eh
Sum of electronic and zero-point Energies -1257.207521 Eh
Sum of electronic and thermal Energies -1257.182950 Eh
Sum of electronic and thermal Enthalpies -1257.182006 Eh
Sum of electronic and thermal Free Energies -1257.264839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9406 -2.0118 -3.9475 4.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2200 -145.0029 -151.0141 2.5718 5.6639 4.9760

JOB |

Energies

Energy Value Units
SCF Done: -1257.56853847 Eh

Energy Value Units
HF -1257.5685385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9406 -2.0118 -3.9475 4.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2200 -145.0029 -151.0141 2.5718 5.6639 4.9760

JOB |

Energies

Energy Value Units
SCF Done: -1257.56853847 Eh

Energy Value Units
HF -1257.5685385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9406 -2.0118 -3.9475 4.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2200 -145.0029 -151.0141 2.5718 5.6639 4.9760

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1257.65017468 Eh

Energy Value Units
HF -1257.6501747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9052 -1.9845 -3.7833 4.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2186 -144.2848 -150.5162 2.5154 5.6209 5.2669

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