GENERAL INFO

Title: Tebufenpyrad_CONF106_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346384
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H24ClN3O
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: -1400.39110047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9509 1.2615 -0.7621 1.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4419 -149.0453 -140.6978 1.9324 1.1972 -1.5804

JOB |

Energies

Energy Value Units
SCF Done: -1400.39110047 Eh
Zero-point correction 0.394310 Eh
Thermal correction to Energy 0.418179 Eh
Thermal correction to Enthalpy 0.419123 Eh
Thermal correction to Gibbs Free Energy 0.336802 Eh
Sum of electronic and zero-point Energies -1399.996790 Eh
Sum of electronic and thermal Energies -1399.972921 Eh
Sum of electronic and thermal Enthalpies -1399.971977 Eh
Sum of electronic and thermal Free Energies -1400.054299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9509 1.2615 -0.7621 1.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4419 -149.0453 -140.6978 1.9324 1.1972 -1.5804

JOB |

Energies

Energy Value Units
SCF Done: -1400.39110047 Eh

Energy Value Units
HF -1400.3911005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9509 1.2615 -0.7621 1.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4419 -149.0453 -140.6978 1.9324 1.1972 -1.5804

JOB |

Energies

Energy Value Units
SCF Done: -1400.39110047 Eh

Energy Value Units
HF -1400.3911005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9509 1.2615 -0.7621 1.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4419 -149.0453 -140.6978 1.9324 1.1972 -1.5804

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.46022812 Eh

Energy Value Units
HF -1400.4602281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8853 1.2465 -0.7179 1.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8644 -148.6902 -140.6443 1.7379 1.2574 -1.3191

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