GENERAL INFO

Title: Diflovidazin_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343145
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1416.81664190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0661 -1.5613 0.9779 2.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2549 -122.7076 -139.3101 9.0143 -4.6417 -2.3917

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Energies

Energy Value Units
SCF Done: -1416.81664190 Eh
Zero-point correction 0.185549 Eh
Thermal correction to Energy 0.201976 Eh
Thermal correction to Enthalpy 0.202920 Eh
Thermal correction to Gibbs Free Energy 0.138080 Eh
Sum of electronic and zero-point Energies -1416.631093 Eh
Sum of electronic and thermal Energies -1416.614666 Eh
Sum of electronic and thermal Enthalpies -1416.613722 Eh
Sum of electronic and thermal Free Energies -1416.678562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0661 -1.5613 0.9779 2.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2549 -122.7076 -139.3101 9.0143 -4.6417 -2.3917

JOB |

Energies

Energy Value Units
SCF Done: -1416.81664190 Eh

Energy Value Units
HF -1416.8166419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0661 -1.5613 0.9779 2.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2549 -122.7076 -139.3101 9.0143 -4.6417 -2.3917

JOB |

Energies

Energy Value Units
SCF Done: -1416.81664190 Eh

Energy Value Units
HF -1416.8166419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0661 -1.5613 0.9779 2.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2549 -122.7076 -139.3101 9.0143 -4.6417 -2.3917

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1416.88778216 Eh

Energy Value Units
HF -1416.8877822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9642 -1.5541 0.9606 2.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4236 -122.2898 -138.1572 8.8330 -4.5450 -2.1556

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