GENERAL INFO

Title: Butoxycarboxim_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388758
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: -1083.96508955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8602 -3.3381 3.5421 5.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2277 -84.5595 -88.7110 -20.0124 10.2970 7.9142

JOB |

Energies

Energy Value Units
SCF Done: -1083.96508955 Eh
Zero-point correction 0.221164 Eh
Thermal correction to Energy 0.238075 Eh
Thermal correction to Enthalpy 0.239020 Eh
Thermal correction to Gibbs Free Energy 0.175348 Eh
Sum of electronic and zero-point Energies -1083.743926 Eh
Sum of electronic and thermal Energies -1083.727014 Eh
Sum of electronic and thermal Enthalpies -1083.726070 Eh
Sum of electronic and thermal Free Energies -1083.789741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8602 -3.3381 3.5421 5.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2277 -84.5595 -88.7110 -20.0124 10.2970 7.9142

JOB |

Energies

Energy Value Units
SCF Done: -1083.96508955 Eh

Energy Value Units
HF -1083.9650896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8602 -3.3381 3.5421 5.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2277 -84.5595 -88.7110 -20.0124 10.2970 7.9142

JOB |

Energies

Energy Value Units
SCF Done: -1083.96508955 Eh

Energy Value Units
HF -1083.9650896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8602 -3.3381 3.5421 5.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2277 -84.5595 -88.7110 -20.0124 10.2970 7.9142

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1084.05570964 Eh

Energy Value Units
HF -1084.0557096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5420 -3.2419 3.4445 4.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4752 -83.9689 -88.1565 -19.5663 10.1743 7.4558

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