GENERAL INFO

Title: Fenhexamid_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452650
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C14H17Cl2NO2
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: -1669.65378791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8270 -2.2522 0.4145 2.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5552 -133.4026 -129.1372 3.7561 -1.8060 -0.2948

JOB |

Energies

Energy Value Units
SCF Done: -1669.65378791 Eh
Zero-point correction 0.290665 Eh
Thermal correction to Energy 0.308893 Eh
Thermal correction to Enthalpy 0.309837 Eh
Thermal correction to Gibbs Free Energy 0.242473 Eh
Sum of electronic and zero-point Energies -1669.363123 Eh
Sum of electronic and thermal Energies -1669.344895 Eh
Sum of electronic and thermal Enthalpies -1669.343951 Eh
Sum of electronic and thermal Free Energies -1669.411315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8270 -2.2522 0.4145 2.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5552 -133.4026 -129.1372 3.7562 -1.8060 -0.2948

JOB |

Energies

Energy Value Units
SCF Done: -1669.65378791 Eh

Energy Value Units
HF -1669.6537879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8270 -2.2522 0.4145 2.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5552 -133.4026 -129.1372 3.7562 -1.8060 -0.2948

JOB |

Energies

Energy Value Units
SCF Done: -1669.65378791 Eh

Energy Value Units
HF -1669.6537879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8270 -2.2522 0.4145 2.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5552 -133.4026 -129.1372 3.7562 -1.8060 -0.2948

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1669.71482418 Eh

Energy Value Units
HF -1669.7148242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7718 -2.1771 0.3935 2.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4523 -132.7051 -128.6363 3.9362 -1.7413 -0.3138

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