GENERAL INFO

Title: fenbuconazole_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432374
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: -1413.75323958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4845 -0.3189 1.4305 2.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3265 -163.3635 -146.2805 -5.7232 4.0268 -6.2421

JOB |

Energies

Energy Value Units
SCF Done: -1413.75323958 Eh
Zero-point correction 0.323982 Eh
Thermal correction to Energy 0.344659 Eh
Thermal correction to Enthalpy 0.345603 Eh
Thermal correction to Gibbs Free Energy 0.270450 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 -1413.407636 Eh
Sum of electronic and thermal Free Energies -1413.482789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4845 -0.3189 1.4305 2.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3265 -163.3635 -146.2805 -5.7232 4.0268 -6.2421

JOB |

Energies

Energy Value Units
SCF Done: -1413.75323958 Eh

Energy Value Units
HF -1413.7532396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4845 -0.3189 1.4305 2.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3265 -163.3634 -146.2805 -5.7232 4.0268 -6.2421

JOB |

Energies

Energy Value Units
SCF Done: -1413.75323958 Eh

Energy Value Units
HF -1413.7532396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4845 -0.3189 1.4305 2.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3265 -163.3634 -146.2805 -5.7232 4.0268 -6.2421

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1413.82365000 Eh

Energy Value Units
HF -1413.82365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4510 -0.2532 1.4419 2.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9151 -162.8095 -146.3007 -5.3006 3.9711 -6.4832

Report data Creative Commons License
This HTML file Creative Commons License