GENERAL INFO

Title: Tebufenpyrad_CONF42_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346380
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: -1400.39198960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0352 1.2616 0.8655 1.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5451 -149.1517 -140.5645 1.4493 -1.1408 1.1492

JOB |

Energies

Energy Value Units
SCF Done: -1400.39198960 Eh
Zero-point correction 0.394460 Eh
Thermal correction to Energy 0.418260 Eh
Thermal correction to Enthalpy 0.419204 Eh
Thermal correction to Gibbs Free Energy 0.337337 Eh
Sum of electronic and zero-point Energies -1399.997530 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 -1400.054653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0352 1.2616 0.8655 1.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5451 -149.1517 -140.5645 1.4493 -1.1408 1.1492

JOB |

Energies

Energy Value Units
SCF Done: -1400.39198960 Eh

Energy Value Units
HF -1400.3919896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0352 1.2616 0.8655 1.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5451 -149.1517 -140.5645 1.4493 -1.1408 1.1492

JOB |

Energies

Energy Value Units
SCF Done: -1400.39198960 Eh

Energy Value Units
HF -1400.3919896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0352 1.2616 0.8655 1.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5451 -149.1517 -140.5645 1.4493 -1.1408 1.1492

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.46109591 Eh

Energy Value Units
HF -1400.4610959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9710 1.2528 0.8227 1.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9214 -148.7628 -140.5426 1.2669 -1.1966 0.8932

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