GENERAL INFO

Title: triadimenol_RR_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431790
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H18ClN3O2
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: -1319.53130136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6132 -4.9218 1.6938 6.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2170 -131.3957 -125.9960 -10.4040 4.3335 9.9762

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Energies

Energy Value Units
SCF Done: -1319.53130136 Eh
Zero-point correction 0.308088 Eh
Thermal correction to Energy 0.327318 Eh
Thermal correction to Enthalpy 0.328262 Eh
Thermal correction to Gibbs Free Energy 0.259603 Eh
Sum of electronic and zero-point Energies -1319.223214 Eh
Sum of electronic and thermal Energies -1319.203983 Eh
Sum of electronic and thermal Enthalpies -1319.203039 Eh
Sum of electronic and thermal Free Energies -1319.271698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6132 -4.9218 1.6938 6.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2170 -131.3957 -125.9960 -10.4040 4.3335 9.9762

JOB |

Energies

Energy Value Units
SCF Done: -1319.53130136 Eh

Energy Value Units
HF -1319.5313014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6132 -4.9218 1.6938 6.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2170 -131.3957 -125.9960 -10.4040 4.3335 9.9762

JOB |

Energies

Energy Value Units
SCF Done: -1319.53130136 Eh

Energy Value Units
HF -1319.5313014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6132 -4.9218 1.6938 6.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2170 -131.3957 -125.9960 -10.4040 4.3335 9.9762

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1319.59332421 Eh

Energy Value Units
HF -1319.5933242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6261 -4.9061 1.5517 6.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7678 -131.0428 -125.5652 -10.2470 4.1553 9.7862

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