GENERAL INFO

Title: cycloate_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369609
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H21NOS
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

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Energies

Energy Value Units
SCF Done: -960.253906927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4704 -1.5869 0.4117 3.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9383 -98.6977 -96.4858 9.6419 -2.6106 0.6357

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Energies

Energy Value Units
SCF Done: -960.253906927 Eh
Zero-point correction 0.310472 Eh
Thermal correction to Energy 0.326407 Eh
Thermal correction to Enthalpy 0.327351 Eh
Thermal correction to Gibbs Free Energy 0.266214 Eh
Sum of electronic and zero-point Energies -959.943435 Eh
Sum of electronic and thermal Energies -959.927500 Eh
Sum of electronic and thermal Enthalpies -959.926556 Eh
Sum of electronic and thermal Free Energies -959.987693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4704 -1.5869 0.4117 3.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9383 -98.6977 -96.4858 9.6419 -2.6106 0.6357

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Energies

Energy Value Units
SCF Done: -960.253906927 Eh

Energy Value Units
HF -960.2539069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4704 -1.5869 0.4117 3.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9383 -98.6977 -96.4858 9.6419 -2.6106 0.6357

JOB |

Energies

Energy Value Units
SCF Done: -960.253906927 Eh

Energy Value Units
HF -960.2539069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4704 -1.5869 0.4117 3.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9383 -98.6977 -96.4858 9.6419 -2.6106 0.6357

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -960.294918864 Eh

Energy Value Units
HF -960.2949189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4259 -1.6180 0.4142 3.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7806 -98.4685 -96.2402 9.6022 -2.6013 0.6125

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