GENERAL INFO

Title: fenhexamid_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432360
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
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: -1669.65378790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8270 -2.2521 0.4150 2.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5550 -133.4026 -129.1371 3.7559 -1.8066 -0.2941

JOB |

Energies

Energy Value Units
SCF Done: -1669.65378790 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 0.242472 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 -1669.411316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8270 -2.2521 0.4150 2.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5550 -133.4026 -129.1371 3.7559 -1.8066 -0.2941

JOB |

Energies

Energy Value Units
SCF Done: -1669.65378790 Eh

Energy Value Units
HF -1669.6537879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8270 -2.2521 0.4150 2.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5550 -133.4026 -129.1371 3.7559 -1.8066 -0.2941

JOB |

Energies

Energy Value Units
SCF Done: -1669.65378790 Eh

Energy Value Units
HF -1669.6537879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8270 -2.2521 0.4150 2.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5550 -133.4026 -129.1371 3.7559 -1.8066 -0.2941

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1669.71482408 Eh

Energy Value Units
HF -1669.7148241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7718 -2.1770 0.3939 2.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4520 -132.7051 -128.6362 3.9360 -1.7419 -0.3131

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