GENERAL INFO

Title: epoxiconazole_RS_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432428
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: -1455.43052819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1798 -1.1354 0.1582 5.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7725 -152.5353 -138.5919 -6.9019 1.2740 3.2490

JOB |

Energies

Energy Value Units
SCF Done: -1455.43052819 Eh
Zero-point correction 0.269331 Eh
Thermal correction to Energy 0.288259 Eh
Thermal correction to Enthalpy 0.289204 Eh
Thermal correction to Gibbs Free Energy 0.217380 Eh
Sum of electronic and zero-point Energies -1455.161197 Eh
Sum of electronic and thermal Energies -1455.142269 Eh
Sum of electronic and thermal Enthalpies -1455.141325 Eh
Sum of electronic and thermal Free Energies -1455.213148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1798 -1.1354 0.1582 5.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7725 -152.5353 -138.5919 -6.9019 1.2740 3.2490

JOB |

Energies

Energy Value Units
SCF Done: -1455.43052819 Eh

Energy Value Units
HF -1455.4305282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1798 -1.1354 0.1582 5.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7725 -152.5353 -138.5919 -6.9019 1.2740 3.2490

JOB |

Energies

Energy Value Units
SCF Done: -1455.43052819 Eh

Energy Value Units
HF -1455.4305282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1798 -1.1354 0.1582 5.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7725 -152.5353 -138.5919 -6.9019 1.2740 3.2490

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.50524868 Eh

Energy Value Units
HF -1455.5052487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0198 -1.1645 0.1976 5.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1773 -151.7438 -138.2473 -6.9055 1.1634 3.0716

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