GENERAL INFO

Title: kresoxim_methyl_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233736
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: -1053.27220840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4072 -0.5756 0.7922 1.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5725 -121.9619 -129.6249 6.9964 2.6452 0.1221

JOB |

Energies

Energy Value Units
SCF Done: -1053.27220840 Eh
Zero-point correction 0.337528 Eh
Thermal correction to Energy 0.359381 Eh
Thermal correction to Enthalpy 0.360325 Eh
Thermal correction to Gibbs Free Energy 0.286452 Eh
Sum of electronic and zero-point Energies -1052.934680 Eh
Sum of electronic and thermal Energies -1052.912827 Eh
Sum of electronic and thermal Enthalpies -1052.911883 Eh
Sum of electronic and thermal Free Energies -1052.985756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4072 -0.5756 0.7922 1.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5725 -121.9619 -129.6249 6.9964 2.6452 0.1222

JOB |

Energies

Energy Value Units
SCF Done: -1053.27220840 Eh

Energy Value Units
HF -1053.2722084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4072 -0.5756 0.7922 1.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5725 -121.9619 -129.6249 6.9964 2.6452 0.1221

JOB |

Energies

Energy Value Units
SCF Done: -1053.27220840 Eh

Energy Value Units
HF -1053.2722084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4072 -0.5756 0.7922 1.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5725 -121.9619 -129.6249 6.9964 2.6452 0.1221

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1053.34643090 Eh

Energy Value Units
HF -1053.3464309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4021 -0.5500 0.7927 1.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5477 -122.3776 -129.5302 6.9598 2.3791 0.1825

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