GENERAL INFO

Title: epoxiconazole_RR_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432443
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: -1455.43233952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8627 -0.1064 0.5819 2.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4935 -132.7539 -136.1396 -8.9209 -6.6605 -2.4915

JOB |

Energies

Energy Value Units
SCF Done: -1455.43233952 Eh
Zero-point correction 0.269418 Eh
Thermal correction to Energy 0.288235 Eh
Thermal correction to Enthalpy 0.289179 Eh
Thermal correction to Gibbs Free Energy 0.218994 Eh
Sum of electronic and zero-point Energies -1455.162922 Eh
Sum of electronic and thermal Energies -1455.144105 Eh
Sum of electronic and thermal Enthalpies -1455.143161 Eh
Sum of electronic and thermal Free Energies -1455.213346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8627 -0.1064 0.5819 2.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4935 -132.7539 -136.1396 -8.9209 -6.6605 -2.4915

JOB |

Energies

Energy Value Units
SCF Done: -1455.43233952 Eh

Energy Value Units
HF -1455.4323395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8627 -0.1064 0.5819 2.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4935 -132.7539 -136.1396 -8.9209 -6.6605 -2.4915

JOB |

Energies

Energy Value Units
SCF Done: -1455.43233952 Eh

Energy Value Units
HF -1455.4323395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8627 -0.1064 0.5819 2.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4935 -132.7539 -136.1396 -8.9209 -6.6605 -2.4915

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.50741839 Eh

Energy Value Units
HF -1455.5074184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8519 -0.1262 0.5928 2.9156

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3643 -132.3488 -135.9305 -8.3612 -6.3006 -2.3679

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