GENERAL INFO

Title: triadimefon_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431801
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: -1318.31473451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6100 -5.6444 2.5480 6.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3842 -131.6177 -123.6552 11.5998 -11.3271 7.3492

JOB |

Energies

Energy Value Units
SCF Done: -1318.31473451 Eh
Zero-point correction 0.284428 Eh
Thermal correction to Energy 0.303386 Eh
Thermal correction to Enthalpy 0.304330 Eh
Thermal correction to Gibbs Free Energy 0.234312 Eh
Sum of electronic and zero-point Energies -1318.030306 Eh
Sum of electronic and thermal Energies -1318.011348 Eh
Sum of electronic and thermal Enthalpies -1318.010404 Eh
Sum of electronic and thermal Free Energies -1318.080423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6100 -5.6444 2.5480 6.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3842 -131.6177 -123.6552 11.5998 -11.3271 7.3492

JOB |

Energies

Energy Value Units
SCF Done: -1318.31473451 Eh

Energy Value Units
HF -1318.3147345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6100 -5.6444 2.5480 6.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3842 -131.6177 -123.6552 11.5998 -11.3271 7.3492

JOB |

Energies

Energy Value Units
SCF Done: -1318.31473451 Eh

Energy Value Units
HF -1318.3147345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6100 -5.6444 2.5480 6.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3842 -131.6177 -123.6552 11.5998 -11.3271 7.3492

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1318.37808569 Eh

Energy Value Units
HF -1318.3780857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5304 -5.6001 2.4435 6.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4259 -131.2111 -123.2773 11.5419 -11.2258 7.1299

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