GENERAL INFO

Title: kresoxim-methyl_CONF50_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424038
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: -1053.26726050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6782 -0.8242 -0.8971 2.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4330 -126.0680 -128.6093 5.2788 -2.4591 1.0112

JOB |

Energies

Energy Value Units
SCF Done: -1053.26726050 Eh
Zero-point correction 0.337035 Eh
Thermal correction to Energy 0.359293 Eh
Thermal correction to Enthalpy 0.360237 Eh
Thermal correction to Gibbs Free Energy 0.283165 Eh
Sum of electronic and zero-point Energies -1052.930225 Eh
Sum of electronic and thermal Energies -1052.907968 Eh
Sum of electronic and thermal Enthalpies -1052.907024 Eh
Sum of electronic and thermal Free Energies -1052.984096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6782 -0.8242 -0.8971 2.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4330 -126.0680 -128.6093 5.2788 -2.4591 1.0112

JOB |

Energies

Energy Value Units
SCF Done: -1053.26726050 Eh

Energy Value Units
HF -1053.2672605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6782 -0.8242 -0.8971 2.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4330 -126.0680 -128.6093 5.2788 -2.4591 1.0112

JOB |

Energies

Energy Value Units
SCF Done: -1053.26726050 Eh

Energy Value Units
HF -1053.2672605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6782 -0.8242 -0.8971 2.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4330 -126.0680 -128.6093 5.2788 -2.4591 1.0112

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1053.34178909 Eh

Energy Value Units
HF -1053.3417891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6521 -0.9384 -0.9223 2.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4894 -126.2803 -128.6519 5.1889 -2.3851 0.9092

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