GENERAL INFO

Title: Diflovidazin_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343141
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H7ClF2N4
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

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Energies

Energy Value Units
SCF Done: -1416.81896972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9765 -1.7089 -0.2868 1.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9897 -129.4458 -132.3138 -9.6184 -2.8120 7.5664

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Energies

Energy Value Units
SCF Done: -1416.81896972 Eh
Zero-point correction 0.185627 Eh
Thermal correction to Energy 0.201967 Eh
Thermal correction to Enthalpy 0.202912 Eh
Thermal correction to Gibbs Free Energy 0.139224 Eh
Sum of electronic and zero-point Energies -1416.633343 Eh
Sum of electronic and thermal Energies -1416.617002 Eh
Sum of electronic and thermal Enthalpies -1416.616058 Eh
Sum of electronic and thermal Free Energies -1416.679746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9765 -1.7089 -0.2868 1.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9897 -129.4458 -132.3138 -9.6184 -2.8120 7.5664

JOB |

Energies

Energy Value Units
SCF Done: -1416.81896972 Eh

Energy Value Units
HF -1416.8189697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9765 -1.7089 -0.2868 1.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9897 -129.4458 -132.3138 -9.6184 -2.8120 7.5664

JOB |

Energies

Energy Value Units
SCF Done: -1416.81896972 Eh

Energy Value Units
HF -1416.8189697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9765 -1.7089 -0.2868 1.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9897 -129.4458 -132.3138 -9.6184 -2.8120 7.5664

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1416.89042311 Eh

Energy Value Units
HF -1416.8904231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8841 -1.6900 -0.2980 1.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2441 -128.8516 -131.3403 -9.4195 -2.7641 7.1566

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