GENERAL INFO

Title: penflufen_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423915
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: -1040.03556184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7874 -3.1571 -2.6653 4.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5233 -137.4741 -141.0274 6.5904 7.6563 1.1890

JOB |

Energies

Energy Value Units
SCF Done: -1040.03556184 Eh
Zero-point correction 0.395055 Eh
Thermal correction to Energy 0.418965 Eh
Thermal correction to Enthalpy 0.419910 Eh
Thermal correction to Gibbs Free Energy 0.339546 Eh
Sum of electronic and zero-point Energies -1039.640507 Eh
Sum of electronic and thermal Energies -1039.616596 Eh
Sum of electronic and thermal Enthalpies -1039.615652 Eh
Sum of electronic and thermal Free Energies -1039.696016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7874 -3.1571 -2.6653 4.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5233 -137.4741 -141.0274 6.5903 7.6563 1.1890

JOB |

Energies

Energy Value Units
SCF Done: -1040.03556184 Eh

Energy Value Units
HF -1040.0355618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7874 -3.1571 -2.6653 4.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5233 -137.4741 -141.0274 6.5903 7.6563 1.1890

JOB |

Energies

Energy Value Units
SCF Done: -1040.03556184 Eh

Energy Value Units
HF -1040.0355618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7874 -3.1571 -2.6653 4.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5233 -137.4741 -141.0274 6.5903 7.6563 1.1890

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1040.10544308 Eh

Energy Value Units
HF -1040.1054431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8044 -3.1431 -2.6511 4.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7743 -137.3935 -140.5407 6.3558 7.5508 1.1345

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