GENERAL INFO

Title: epoxiconazole_RR_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432444
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H13ClFN3O
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: -1455.43110482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1655 -0.4292 1.6480 3.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2671 -145.5667 -139.2138 1.2750 -6.7241 -0.3729

JOB |

Energies

Energy Value Units
SCF Done: -1455.43110482 Eh
Zero-point correction 0.269469 Eh
Thermal correction to Energy 0.288203 Eh
Thermal correction to Enthalpy 0.289147 Eh
Thermal correction to Gibbs Free Energy 0.219336 Eh
Sum of electronic and zero-point Energies -1455.161636 Eh
Sum of electronic and thermal Energies -1455.142902 Eh
Sum of electronic and thermal Enthalpies -1455.141958 Eh
Sum of electronic and thermal Free Energies -1455.211768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1655 -0.4292 1.6480 3.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2671 -145.5667 -139.2138 1.2750 -6.7241 -0.3729

JOB |

Energies

Energy Value Units
SCF Done: -1455.43110482 Eh

Energy Value Units
HF -1455.4311048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1655 -0.4292 1.6480 3.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2671 -145.5667 -139.2138 1.2750 -6.7241 -0.3729

JOB |

Energies

Energy Value Units
SCF Done: -1455.43110482 Eh

Energy Value Units
HF -1455.4311048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1655 -0.4292 1.6480 3.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2671 -145.5667 -139.2138 1.2750 -6.7241 -0.3729

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.50614110 Eh

Energy Value Units
HF -1455.5061411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1218 -0.3835 1.6169 3.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9677 -144.6204 -138.7545 0.9765 -6.5049 -0.6165

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