GENERAL INFO

Title: Tebufenpyrad_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346382
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: -1400.39198956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0360 1.2616 0.8655 1.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5443 -149.1537 -140.5647 -1.4500 1.1383 1.1452

JOB |

Energies

Energy Value Units
SCF Done: -1400.39198956 Eh
Zero-point correction 0.394459 Eh
Thermal correction to Energy 0.418260 Eh
Thermal correction to Enthalpy 0.419204 Eh
Thermal correction to Gibbs Free Energy 0.337333 Eh
Sum of electronic and zero-point Energies -1399.997531 Eh
Sum of electronic and thermal Energies -1399.973730 Eh
Sum of electronic and thermal Enthalpies -1399.972786 Eh
Sum of electronic and thermal Free Energies -1400.054657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0360 1.2616 0.8655 1.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5443 -149.1537 -140.5647 -1.4500 1.1383 1.1452

JOB |

Energies

Energy Value Units
SCF Done: -1400.39198956 Eh

Energy Value Units
HF -1400.3919896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0360 1.2616 0.8655 1.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5443 -149.1537 -140.5647 -1.4500 1.1383 1.1452

JOB |

Energies

Energy Value Units
SCF Done: -1400.39198956 Eh

Energy Value Units
HF -1400.3919896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0360 1.2616 0.8655 1.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5443 -149.1537 -140.5647 -1.4500 1.1383 1.1452

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.46109572 Eh

Energy Value Units
HF -1400.4610957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9719 1.2528 0.8227 1.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9208 -148.7646 -140.5428 -1.2676 1.1942 0.8894

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