GENERAL INFO

Title: penflufen_CONF35_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423916
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: -1040.03542444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5410 -3.4087 -2.5548 4.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7213 -136.8615 -141.5832 8.3890 6.8577 1.7226

JOB |

Energies

Energy Value Units
SCF Done: -1040.03542444 Eh
Zero-point correction 0.395074 Eh
Thermal correction to Energy 0.419062 Eh
Thermal correction to Enthalpy 0.420006 Eh
Thermal correction to Gibbs Free Energy 0.337848 Eh
Sum of electronic and zero-point Energies -1039.640350 Eh
Sum of electronic and thermal Energies -1039.616363 Eh
Sum of electronic and thermal Enthalpies -1039.615418 Eh
Sum of electronic and thermal Free Energies -1039.697577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5410 -3.4087 -2.5548 4.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7213 -136.8615 -141.5833 8.3890 6.8577 1.7226

JOB |

Energies

Energy Value Units
SCF Done: -1040.03542444 Eh

Energy Value Units
HF -1040.0354244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5410 -3.4087 -2.5548 4.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7213 -136.8615 -141.5832 8.3890 6.8577 1.7226

JOB |

Energies

Energy Value Units
SCF Done: -1040.03542444 Eh

Energy Value Units
HF -1040.0354244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5410 -3.4087 -2.5548 4.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7213 -136.8615 -141.5832 8.3890 6.8577 1.7226

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1040.10525069 Eh

Energy Value Units
HF -1040.1052507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5513 -3.3933 -2.5356 4.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9078 -136.8105 -141.1130 8.1241 6.7707 1.6572

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