GENERAL INFO

Title: Butoxycarboxim_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388756
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H14N2O4S
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1083.96452996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5022 -5.7846 3.2533 6.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7498 -86.0277 -86.3862 18.0785 -0.6809 8.8450

JOB |

Energies

Energy Value Units
SCF Done: -1083.96452996 Eh
Zero-point correction 0.221395 Eh
Thermal correction to Energy 0.238167 Eh
Thermal correction to Enthalpy 0.239111 Eh
Thermal correction to Gibbs Free Energy 0.175749 Eh
Sum of electronic and zero-point Energies -1083.743135 Eh
Sum of electronic and thermal Energies -1083.726363 Eh
Sum of electronic and thermal Enthalpies -1083.725419 Eh
Sum of electronic and thermal Free Energies -1083.788781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5022 -5.7846 3.2533 6.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7498 -86.0277 -86.3862 18.0785 -0.6809 8.8450

JOB |

Energies

Energy Value Units
SCF Done: -1083.96452996 Eh

Energy Value Units
HF -1083.96453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5022 -5.7846 3.2533 6.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7498 -86.0277 -86.3862 18.0786 -0.6809 8.8450

JOB |

Energies

Energy Value Units
SCF Done: -1083.96452996 Eh

Energy Value Units
HF -1083.96453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5022 -5.7846 3.2533 6.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7498 -86.0277 -86.3862 18.0786 -0.6809 8.8450

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1084.05521479 Eh

Energy Value Units
HF -1084.0552148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2020 -5.5988 3.1457 6.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0283 -85.2939 -85.9872 17.7491 -0.8034 8.4847

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