GENERAL INFO

Title: oxpoconazole_CONF85_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432063
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H24ClN3O2
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: -1513.75155062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6491 -3.1478 2.9722 6.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1160 -161.0636 -164.8116 3.3673 -2.3848 2.8532

JOB |

Energies

Energy Value Units
SCF Done: -1513.75155062 Eh
Zero-point correction 0.406699 Eh
Thermal correction to Energy 0.430235 Eh
Thermal correction to Enthalpy 0.431179 Eh
Thermal correction to Gibbs Free Energy 0.351709 Eh
Sum of electronic and zero-point Energies -1513.344852 Eh
Sum of electronic and thermal Energies -1513.321315 Eh
Sum of electronic and thermal Enthalpies -1513.320371 Eh
Sum of electronic and thermal Free Energies -1513.399841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6491 -3.1478 2.9722 6.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1160 -161.0636 -164.8116 3.3673 -2.3848 2.8532

JOB |

Energies

Energy Value Units
SCF Done: -1513.75155062 Eh

Energy Value Units
HF -1513.7515506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6491 -3.1478 2.9722 6.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1160 -161.0636 -164.8116 3.3673 -2.3848 2.8532

JOB |

Energies

Energy Value Units
SCF Done: -1513.75155062 Eh

Energy Value Units
HF -1513.7515506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6491 -3.1478 2.9722 6.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1160 -161.0636 -164.8116 3.3673 -2.3848 2.8532

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1513.82789177 Eh

Energy Value Units
HF -1513.8278918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5381 -3.0848 2.9739 6.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1185 -160.7764 -164.2373 3.4500 -2.2795 2.6643

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