GENERAL INFO

Title: triticonazole_Z_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431719
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: -1359.82316505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8898 -1.5959 -2.2536 3.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6610 -138.4492 -140.1953 -1.9490 -8.7320 6.3385

JOB |

Energies

Energy Value Units
SCF Done: -1359.82316505 Eh
Zero-point correction 0.346008 Eh
Thermal correction to Energy 0.365712 Eh
Thermal correction to Enthalpy 0.366656 Eh
Thermal correction to Gibbs Free Energy 0.296627 Eh
Sum of electronic and zero-point Energies -1359.477157 Eh
Sum of electronic and thermal Energies -1359.457453 Eh
Sum of electronic and thermal Enthalpies -1359.456509 Eh
Sum of electronic and thermal Free Energies -1359.526538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8898 -1.5959 -2.2536 3.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6609 -138.4492 -140.1953 -1.9490 -8.7320 6.3385

JOB |

Energies

Energy Value Units
SCF Done: -1359.82316505 Eh

Energy Value Units
HF -1359.823165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8898 -1.5959 -2.2536 3.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6609 -138.4492 -140.1953 -1.9490 -8.7320 6.3385

JOB |

Energies

Energy Value Units
SCF Done: -1359.82316505 Eh

Energy Value Units
HF -1359.823165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8898 -1.5959 -2.2536 3.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6609 -138.4492 -140.1953 -1.9490 -8.7320 6.3385

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1359.88839211 Eh

Energy Value Units
HF -1359.8883921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9027 -1.5617 -2.1722 3.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3645 -138.2447 -139.6632 -1.9461 -8.4809 6.0939

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