GENERAL INFO

Title: Halofenozide_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344617
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H19ClN2O2
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: -1417.84349523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5184 -0.8584 -3.3046 4.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7016 -133.7069 -140.7739 -9.0654 -5.1286 5.9982

JOB |

Energies

Energy Value Units
SCF Done: -1417.84349523 Eh
Zero-point correction 0.336773 Eh
Thermal correction to Energy 0.358379 Eh
Thermal correction to Enthalpy 0.359324 Eh
Thermal correction to Gibbs Free Energy 0.284082 Eh
Sum of electronic and zero-point Energies -1417.506722 Eh
Sum of electronic and thermal Energies -1417.485116 Eh
Sum of electronic and thermal Enthalpies -1417.484172 Eh
Sum of electronic and thermal Free Energies -1417.559413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5184 -0.8584 -3.3046 4.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7016 -133.7069 -140.7739 -9.0654 -5.1286 5.9982

JOB |

Energies

Energy Value Units
SCF Done: -1417.84349523 Eh

Energy Value Units
HF -1417.8434952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5184 -0.8584 -3.3046 4.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7016 -133.7069 -140.7739 -9.0654 -5.1286 5.9982

JOB |

Energies

Energy Value Units
SCF Done: -1417.84349523 Eh

Energy Value Units
HF -1417.8434952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5184 -0.8584 -3.3046 4.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7016 -133.7069 -140.7739 -9.0654 -5.1286 5.9982

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1417.91354061 Eh

Energy Value Units
HF -1417.9135406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4808 -0.8531 -3.2504 4.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0284 -133.6395 -140.6359 -8.7093 -5.1456 5.7765

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