GENERAL INFO

Title: penflufen_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423917
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H24FN3O
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: -1040.03556181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7874 -3.1567 -2.6659 4.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5225 -137.4725 -141.0273 6.5927 7.6547 1.1868

JOB |

Energies

Energy Value Units
SCF Done: -1040.03556181 Eh
Zero-point correction 0.395055 Eh
Thermal correction to Energy 0.418965 Eh
Thermal correction to Enthalpy 0.419909 Eh
Thermal correction to Gibbs Free Energy 0.339559 Eh
Sum of electronic and zero-point Energies -1039.640507 Eh
Sum of electronic and thermal Energies -1039.616597 Eh
Sum of electronic and thermal Enthalpies -1039.615653 Eh
Sum of electronic and thermal Free Energies -1039.696003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7874 -3.1567 -2.6659 4.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5226 -137.4725 -141.0273 6.5927 7.6547 1.1868

JOB |

Energies

Energy Value Units
SCF Done: -1040.03556181 Eh

Energy Value Units
HF -1040.0355618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7874 -3.1567 -2.6659 4.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5226 -137.4725 -141.0273 6.5927 7.6547 1.1868

JOB |

Energies

Energy Value Units
SCF Done: -1040.03556181 Eh

Energy Value Units
HF -1040.0355618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7874 -3.1567 -2.6659 4.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5226 -137.4725 -141.0273 6.5927 7.6547 1.1868

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1040.10544226 Eh

Energy Value Units
HF -1040.1054423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8044 -3.1428 -2.6516 4.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7737 -137.3919 -140.5407 6.3582 7.5491 1.1324

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