GENERAL INFO

Title: penflufen_CONF63_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423913
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: -1040.03573746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2772 2.2478 -3.1202 4.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1593 -142.1092 -135.8316 -8.6874 8.9287 3.1682

JOB |

Energies

Energy Value Units
SCF Done: -1040.03573746 Eh
Zero-point correction 0.395095 Eh
Thermal correction to Energy 0.418925 Eh
Thermal correction to Enthalpy 0.419870 Eh
Thermal correction to Gibbs Free Energy 0.340083 Eh
Sum of electronic and zero-point Energies -1039.640642 Eh
Sum of electronic and thermal Energies -1039.616812 Eh
Sum of electronic and thermal Enthalpies -1039.615868 Eh
Sum of electronic and thermal Free Energies -1039.695655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2772 2.2478 -3.1202 4.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1593 -142.1092 -135.8316 -8.6874 8.9288 3.1682

JOB |

Energies

Energy Value Units
SCF Done: -1040.03573746 Eh

Energy Value Units
HF -1040.0357375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2772 2.2478 -3.1202 4.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1593 -142.1092 -135.8316 -8.6874 8.9287 3.1682

JOB |

Energies

Energy Value Units
SCF Done: -1040.03573746 Eh

Energy Value Units
HF -1040.0357375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2772 2.2478 -3.1202 4.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1593 -142.1092 -135.8316 -8.6874 8.9287 3.1682

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1040.10526353 Eh

Energy Value Units
HF -1040.1052635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2846 2.2400 -3.0861 4.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3962 -141.7755 -135.6733 -8.4193 8.8410 3.0371

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