GENERAL INFO

Title: oxpoconazole_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432066
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: -1513.75523481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1400 -3.9537 0.8825 5.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9197 -169.1462 -159.2425 -5.8420 -0.9882 1.4303

JOB |

Energies

Energy Value Units
SCF Done: -1513.75523481 Eh
Zero-point correction 0.407030 Eh
Thermal correction to Energy 0.430306 Eh
Thermal correction to Enthalpy 0.431251 Eh
Thermal correction to Gibbs Free Energy 0.353893 Eh
Sum of electronic and zero-point Energies -1513.348205 Eh
Sum of electronic and thermal Energies -1513.324928 Eh
Sum of electronic and thermal Enthalpies -1513.323984 Eh
Sum of electronic and thermal Free Energies -1513.401342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1400 -3.9537 0.8825 5.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9197 -169.1462 -159.2425 -5.8420 -0.9882 1.4303

JOB |

Energies

Energy Value Units
SCF Done: -1513.75523481 Eh

Energy Value Units
HF -1513.7552348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1400 -3.9537 0.8825 5.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9197 -169.1462 -159.2425 -5.8420 -0.9882 1.4303

JOB |

Energies

Energy Value Units
SCF Done: -1513.75523481 Eh

Energy Value Units
HF -1513.7552348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1400 -3.9537 0.8825 5.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9197 -169.1462 -159.2425 -5.8420 -0.9882 1.4303

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1513.83135183 Eh

Energy Value Units
HF -1513.8313518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0454 -3.9304 0.9103 5.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7431 -168.3527 -158.9914 -5.7313 -1.1740 1.2819

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