GENERAL INFO

Title: Halofenozide_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344616
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: -1417.84349520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5196 -0.8591 -3.3040 4.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7048 -133.7081 -140.7681 9.0625 5.1211 6.0017

JOB |

Energies

Energy Value Units
SCF Done: -1417.84349520 Eh
Zero-point correction 0.336774 Eh
Thermal correction to Energy 0.358380 Eh
Thermal correction to Enthalpy 0.359324 Eh
Thermal correction to Gibbs Free Energy 0.284082 Eh
Sum of electronic and zero-point Energies -1417.506721 Eh
Sum of electronic and thermal Energies -1417.485115 Eh
Sum of electronic and thermal Enthalpies -1417.484171 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
2.5196 -0.8591 -3.3040 4.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7048 -133.7081 -140.7681 9.0625 5.1211 6.0017

JOB |

Energies

Energy Value Units
SCF Done: -1417.84349520 Eh

Energy Value Units
HF -1417.8434952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5196 -0.8591 -3.3040 4.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7048 -133.7081 -140.7681 9.0625 5.1211 6.0017

JOB |

Energies

Energy Value Units
SCF Done: -1417.84349520 Eh

Energy Value Units
HF -1417.8434952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5196 -0.8591 -3.3040 4.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7048 -133.7081 -140.7681 9.0625 5.1211 6.0017

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1417.91354156 Eh

Energy Value Units
HF -1417.9135416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4819 -0.8537 -3.2498 4.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0316 -133.6406 -140.6303 8.7065 5.1383 5.7800

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