GENERAL INFO

Title: oxpoconazole_CONF84_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432064
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: -1513.75143305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9526 -3.4276 2.3704 4.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4180 -161.4465 -164.1105 17.4445 -0.4978 -0.7887

JOB |

Energies

Energy Value Units
SCF Done: -1513.75143305 Eh
Zero-point correction 0.406571 Eh
Thermal correction to Energy 0.430177 Eh
Thermal correction to Enthalpy 0.431121 Eh
Thermal correction to Gibbs Free Energy 0.351031 Eh
Sum of electronic and zero-point Energies -1513.344862 Eh
Sum of electronic and thermal Energies -1513.321256 Eh
Sum of electronic and thermal Enthalpies -1513.320312 Eh
Sum of electronic and thermal Free Energies -1513.400402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9526 -3.4276 2.3704 4.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4181 -161.4465 -164.1105 17.4445 -0.4978 -0.7887

JOB |

Energies

Energy Value Units
SCF Done: -1513.75143305 Eh

Energy Value Units
HF -1513.7514331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9526 -3.4276 2.3704 4.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4180 -161.4465 -164.1105 17.4445 -0.4978 -0.7887

JOB |

Energies

Energy Value Units
SCF Done: -1513.75143305 Eh

Energy Value Units
HF -1513.7514331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9526 -3.4276 2.3704 4.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4180 -161.4465 -164.1105 17.4445 -0.4978 -0.7887

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1513.82785184 Eh

Energy Value Units
HF -1513.8278518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9357 -3.3593 2.3922 4.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0784 -161.1248 -163.5751 17.0891 -0.4408 -0.8664

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