GENERAL INFO

Title: fenbuconazole_CONF63_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432371
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H17ClN4
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: -1413.75323954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4845 -0.3190 1.4307 2.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3157 -163.3554 -146.2957 -5.7091 4.0376 -6.2340

JOB |

Energies

Energy Value Units
SCF Done: -1413.75323954 Eh
Zero-point correction 0.323982 Eh
Thermal correction to Energy 0.344658 Eh
Thermal correction to Enthalpy 0.345603 Eh
Thermal correction to Gibbs Free Energy 0.270455 Eh
Sum of electronic and zero-point Energies -1413.429258 Eh
Sum of electronic and thermal Energies -1413.408581 Eh
Sum of electronic and thermal Enthalpies -1413.407637 Eh
Sum of electronic and thermal Free Energies -1413.482785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4845 -0.3190 1.4307 2.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3156 -163.3554 -146.2957 -5.7091 4.0376 -6.2340

JOB |

Energies

Energy Value Units
SCF Done: -1413.75323954 Eh

Energy Value Units
HF -1413.7532395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4845 -0.3190 1.4307 2.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3157 -163.3554 -146.2957 -5.7091 4.0376 -6.2340

JOB |

Energies

Energy Value Units
SCF Done: -1413.75323954 Eh

Energy Value Units
HF -1413.7532395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4845 -0.3190 1.4307 2.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3157 -163.3554 -146.2957 -5.7091 4.0376 -6.2340

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1413.82364983 Eh

Energy Value Units
HF -1413.8236498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4510 -0.2533 1.4421 2.8550

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9045 -162.8022 -146.3150 -5.2869 3.9817 -6.4754

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