GENERAL INFO

Title: triadimefon_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431800
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClN3O2
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: -1318.31473428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6057 -5.6461 2.5479 6.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3737 -131.6402 -123.6427 11.6026 -11.3209 7.3537

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Energies

Energy Value Units
SCF Done: -1318.31473428 Eh
Zero-point correction 0.284428 Eh
Thermal correction to Energy 0.303384 Eh
Thermal correction to Enthalpy 0.304328 Eh
Thermal correction to Gibbs Free Energy 0.234340 Eh
Sum of electronic and zero-point Energies -1318.030306 Eh
Sum of electronic and thermal Energies -1318.011351 Eh
Sum of electronic and thermal Enthalpies -1318.010407 Eh
Sum of electronic and thermal Free Energies -1318.080395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6057 -5.6461 2.5479 6.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3737 -131.6402 -123.6427 11.6026 -11.3209 7.3537

JOB |

Energies

Energy Value Units
SCF Done: -1318.31473428 Eh

Energy Value Units
HF -1318.3147343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6057 -5.6461 2.5479 6.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3737 -131.6403 -123.6427 11.6026 -11.3210 7.3537

JOB |

Energies

Energy Value Units
SCF Done: -1318.31473428 Eh

Energy Value Units
HF -1318.3147343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6057 -5.6461 2.5479 6.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3737 -131.6403 -123.6427 11.6026 -11.3210 7.3537

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1318.37808514 Eh

Energy Value Units
HF -1318.3780851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5262 -5.6019 2.4435 6.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4155 -131.2332 -123.2654 11.5449 -11.2198 7.1345

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