GENERAL INFO

Title: kresoxim_methyl_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233735
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: -1053.27220841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4072 -0.5760 0.7917 1.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5633 -121.9653 -129.6291 6.9999 2.6452 0.1221

JOB |

Energies

Energy Value Units
SCF Done: -1053.27220841 Eh
Zero-point correction 0.337528 Eh
Thermal correction to Energy 0.359383 Eh
Thermal correction to Enthalpy 0.360327 Eh
Thermal correction to Gibbs Free Energy 0.286446 Eh
Sum of electronic and zero-point Energies -1052.934680 Eh
Sum of electronic and thermal Energies -1052.912826 Eh
Sum of electronic and thermal Enthalpies -1052.911882 Eh
Sum of electronic and thermal Free Energies -1052.985762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4072 -0.5760 0.7917 1.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5633 -121.9653 -129.6291 6.9999 2.6452 0.1221

JOB |

Energies

Energy Value Units
SCF Done: -1053.27220841 Eh

Energy Value Units
HF -1053.2722084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4072 -0.5760 0.7917 1.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5634 -121.9653 -129.6291 6.9999 2.6452 0.1221

JOB |

Energies

Energy Value Units
SCF Done: -1053.27220841 Eh

Energy Value Units
HF -1053.2722084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4072 -0.5760 0.7917 1.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5634 -121.9653 -129.6291 6.9999 2.6452 0.1221

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1053.34643217 Eh

Energy Value Units
HF -1053.3464322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4021 -0.5504 0.7922 1.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5386 -122.3810 -129.5341 6.9631 2.3791 0.1826

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