GENERAL INFO

Title: triadimenol_RR_CONF36_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431796
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: -1319.51134969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4709 -1.7733 0.0505 1.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2094 -129.7324 -126.5230 -1.1702 0.0119 -9.0059

JOB |

Energies

Energy Value Units
SCF Done: -1319.51134969 Eh
Zero-point correction 0.308568 Eh
Thermal correction to Energy 0.327661 Eh
Thermal correction to Enthalpy 0.328605 Eh
Thermal correction to Gibbs Free Energy 0.258770 Eh
Sum of electronic and zero-point Energies -1319.202782 Eh
Sum of electronic and thermal Energies -1319.183689 Eh
Sum of electronic and thermal Enthalpies -1319.182745 Eh
Sum of electronic and thermal Free Energies -1319.252580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4709 -1.7733 0.0505 1.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2094 -129.7324 -126.5230 -1.1702 0.0119 -9.0059

JOB |

Energies

Energy Value Units
SCF Done: -1319.51134969 Eh

Energy Value Units
HF -1319.5113497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4709 -1.7733 0.0505 1.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2094 -129.7324 -126.5230 -1.1702 0.0119 -9.0059

JOB |

Energies

Energy Value Units
SCF Done: -1319.51134969 Eh

Energy Value Units
HF -1319.5113497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4709 -1.7733 0.0505 1.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2094 -129.7324 -126.5230 -1.1702 0.0119 -9.0059

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1319.57518520 Eh

Energy Value Units
HF -1319.5751852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5416 -1.7684 0.0311 1.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7139 -129.4318 -126.1314 -1.1607 0.1253 -8.6161

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