GENERAL INFO

Title: kresoxim-methyl_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424036
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: -1053.27095443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3715 0.6076 -0.8436 1.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9016 -121.2439 -140.5456 -0.0958 6.1389 0.4800

JOB |

Energies

Energy Value Units
SCF Done: -1053.27095443 Eh
Zero-point correction 0.337636 Eh
Thermal correction to Energy 0.359514 Eh
Thermal correction to Enthalpy 0.360458 Eh
Thermal correction to Gibbs Free Energy 0.286490 Eh
Sum of electronic and zero-point Energies -1052.933319 Eh
Sum of electronic and thermal Energies -1052.911440 Eh
Sum of electronic and thermal Enthalpies -1052.910496 Eh
Sum of electronic and thermal Free Energies -1052.984464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3715 0.6076 -0.8436 1.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9016 -121.2439 -140.5456 -0.0958 6.1389 0.4800

JOB |

Energies

Energy Value Units
SCF Done: -1053.27095443 Eh

Energy Value Units
HF -1053.2709544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3715 0.6076 -0.8436 1.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9016 -121.2439 -140.5456 -0.0958 6.1389 0.4800

JOB |

Energies

Energy Value Units
SCF Done: -1053.27095443 Eh

Energy Value Units
HF -1053.2709544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3715 0.6076 -0.8436 1.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9016 -121.2439 -140.5456 -0.0958 6.1389 0.4800

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1053.34522196 Eh

Energy Value Units
HF -1053.345222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4514 0.6328 -0.9038 1.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2802 -121.6119 -140.1347 -0.0520 5.9191 0.5667

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