GENERAL INFO

Title: triadimenol_RR_CONF95_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431795
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

JOB |

Energies

Energy Value Units
SCF Done: -1319.51088871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7206 -1.2658 2.2606 2.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9850 -125.7806 -133.0548 0.6307 6.8652 -11.7432

JOB |

Energies

Energy Value Units
SCF Done: -1319.51088871 Eh
Zero-point correction 0.308722 Eh
Thermal correction to Energy 0.327665 Eh
Thermal correction to Enthalpy 0.328609 Eh
Thermal correction to Gibbs Free Energy 0.259703 Eh
Sum of electronic and zero-point Energies -1319.202166 Eh
Sum of electronic and thermal Energies -1319.183224 Eh
Sum of electronic and thermal Enthalpies -1319.182280 Eh
Sum of electronic and thermal Free Energies -1319.251185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7206 -1.2658 2.2606 2.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9850 -125.7806 -133.0548 0.6307 6.8652 -11.7432

JOB |

Energies

Energy Value Units
SCF Done: -1319.51088871 Eh

Energy Value Units
HF -1319.5108887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7206 -1.2658 2.2606 2.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9850 -125.7805 -133.0548 0.6307 6.8652 -11.7432

JOB |

Energies

Energy Value Units
SCF Done: -1319.51088871 Eh

Energy Value Units
HF -1319.5108887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7206 -1.2658 2.2606 2.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9850 -125.7805 -133.0548 0.6307 6.8652 -11.7432

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1319.57501245 Eh

Energy Value Units
HF -1319.5750124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7516 -1.2825 2.1038 2.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7401 -125.5191 -132.3263 0.5699 6.6110 -11.2432

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