GENERAL INFO

Title: fenhexamid_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/252138
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: -1669.65102187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9992 -2.2823 -0.0019 2.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3990 -132.6531 -129.7934 3.2481 0.0037 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1669.65102187 Eh
Zero-point correction 0.290946 Eh
Thermal correction to Energy 0.309089 Eh
Thermal correction to Enthalpy 0.310033 Eh
Thermal correction to Gibbs Free Energy 0.243308 Eh
Sum of electronic and zero-point Energies -1669.360076 Eh
Sum of electronic and thermal Energies -1669.341933 Eh
Sum of electronic and thermal Enthalpies -1669.340989 Eh
Sum of electronic and thermal Free Energies -1669.407714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9992 -2.2823 -0.0019 2.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3990 -132.6531 -129.7934 3.2481 0.0037 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1669.65102187 Eh

Energy Value Units
HF -1669.6510219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9992 -2.2823 -0.0019 2.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3990 -132.6531 -129.7934 3.2481 0.0037 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1669.65102187 Eh

Energy Value Units
HF -1669.6510219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9992 -2.2823 -0.0019 2.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3990 -132.6531 -129.7934 3.2481 0.0037 -0.0041

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1669.71218374 Eh

Energy Value Units
HF -1669.7121837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9441 -2.2049 -0.0018 2.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3147 -131.9302 -129.2292 3.4205 0.0037 -0.0040

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