GENERAL INFO

Title: kresoxim-methyl_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424037
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H19NO4
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: -1053.26970992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4332 2.5723 -0.7046 3.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5016 -133.1159 -128.8564 -1.7128 -5.9073 5.9978

JOB |

Energies

Energy Value Units
SCF Done: -1053.26970992 Eh
Zero-point correction 0.337108 Eh
Thermal correction to Energy 0.359235 Eh
Thermal correction to Enthalpy 0.360179 Eh
Thermal correction to Gibbs Free Energy 0.284441 Eh
Sum of electronic and zero-point Energies -1052.932601 Eh
Sum of electronic and thermal Energies -1052.910475 Eh
Sum of electronic and thermal Enthalpies -1052.909531 Eh
Sum of electronic and thermal Free Energies -1052.985269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4332 2.5723 -0.7046 3.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5016 -133.1159 -128.8564 -1.7128 -5.9073 5.9978

JOB |

Energies

Energy Value Units
SCF Done: -1053.26970992 Eh

Energy Value Units
HF -1053.2697099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4332 2.5723 -0.7046 3.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5016 -133.1159 -128.8564 -1.7128 -5.9073 5.9978

JOB |

Energies

Energy Value Units
SCF Done: -1053.26970992 Eh

Energy Value Units
HF -1053.2697099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4332 2.5723 -0.7046 3.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5016 -133.1159 -128.8564 -1.7128 -5.9073 5.9978

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1053.34388695 Eh

Energy Value Units
HF -1053.3438869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4763 2.5436 -0.7391 3.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5752 -133.2906 -128.8346 -1.5165 -5.6629 5.9888

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