GENERAL INFO

Title: fenbuconazole_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432375
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: -1413.75502439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5247 -0.3231 -0.1051 0.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1982 -168.2103 -138.3253 -1.0971 1.7651 -1.0882

JOB |

Energies

Energy Value Units
SCF Done: -1413.75502439 Eh
Zero-point correction 0.324234 Eh
Thermal correction to Energy 0.344597 Eh
Thermal correction to Enthalpy 0.345542 Eh
Thermal correction to Gibbs Free Energy 0.272882 Eh
Sum of electronic and zero-point Energies -1413.430791 Eh
Sum of electronic and thermal Energies -1413.410427 Eh
Sum of electronic and thermal Enthalpies -1413.409483 Eh
Sum of electronic and thermal Free Energies -1413.482142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5247 -0.3231 -0.1051 0.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1982 -168.2103 -138.3253 -1.0971 1.7651 -1.0882

JOB |

Energies

Energy Value Units
SCF Done: -1413.75502439 Eh

Energy Value Units
HF -1413.7550244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5247 -0.3231 -0.1051 0.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1982 -168.2102 -138.3253 -1.0971 1.7651 -1.0882

JOB |

Energies

Energy Value Units
SCF Done: -1413.75502439 Eh

Energy Value Units
HF -1413.7550244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5247 -0.3231 -0.1051 0.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1982 -168.2102 -138.3253 -1.0971 1.7651 -1.0882

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1413.82543517 Eh

Energy Value Units
HF -1413.8254352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5074 -0.3766 -0.1506 0.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4934 -167.8403 -138.2097 -0.7144 1.6543 -1.2999

Report data Creative Commons License
This HTML file Creative Commons License