GENERAL INFO

Title: triticonazole_Z_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431720
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H20ClN3O
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: -1359.82316591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8917 -1.7153 -2.0412 3.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4767 -146.5422 -133.8390 -1.9551 -9.3831 8.4551

JOB |

Energies

Energy Value Units
SCF Done: -1359.82316591 Eh
Zero-point correction 0.345828 Eh
Thermal correction to Energy 0.365651 Eh
Thermal correction to Enthalpy 0.366596 Eh
Thermal correction to Gibbs Free Energy 0.295988 Eh
Sum of electronic and zero-point Energies -1359.477338 Eh
Sum of electronic and thermal Energies -1359.457514 Eh
Sum of electronic and thermal Enthalpies -1359.456570 Eh
Sum of electronic and thermal Free Energies -1359.527178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8917 -1.7153 -2.0412 3.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4767 -146.5422 -133.8390 -1.9551 -9.3831 8.4551

JOB |

Energies

Energy Value Units
SCF Done: -1359.82316591 Eh

Energy Value Units
HF -1359.8231659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8917 -1.7153 -2.0412 3.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4767 -146.5422 -133.8390 -1.9551 -9.3831 8.4551

JOB |

Energies

Energy Value Units
SCF Done: -1359.82316591 Eh

Energy Value Units
HF -1359.8231659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8917 -1.7153 -2.0412 3.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4767 -146.5422 -133.8390 -1.9551 -9.3831 8.4551

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1359.88842916 Eh

Energy Value Units
HF -1359.8884292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9029 -1.6931 -1.9667 3.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2136 -145.9893 -133.6271 -1.9392 -9.1100 8.1275

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