GENERAL INFO

Title: cycloate_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369606
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: -960.252869788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6872 2.6778 1.4220 3.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6138 -98.0446 -96.7914 2.5859 0.5823 -0.9406

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Energies

Energy Value Units
SCF Done: -960.252869788 Eh
Zero-point correction 0.310482 Eh
Thermal correction to Energy 0.326421 Eh
Thermal correction to Enthalpy 0.327365 Eh
Thermal correction to Gibbs Free Energy 0.266053 Eh
Sum of electronic and zero-point Energies -959.942388 Eh
Sum of electronic and thermal Energies -959.926449 Eh
Sum of electronic and thermal Enthalpies -959.925505 Eh
Sum of electronic and thermal Free Energies -959.986817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6872 2.6778 1.4220 3.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6138 -98.0446 -96.7914 2.5859 0.5823 -0.9406

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Energies

Energy Value Units
SCF Done: -960.252869788 Eh

Energy Value Units
HF -960.2528698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6872 2.6778 1.4220 3.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6138 -98.0446 -96.7914 2.5859 0.5823 -0.9406

JOB |

Energies

Energy Value Units
SCF Done: -960.252869788 Eh

Energy Value Units
HF -960.2528698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6872 2.6778 1.4220 3.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6138 -98.0446 -96.7914 2.5859 0.5823 -0.9406

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -960.293781459 Eh

Energy Value Units
HF -960.2937815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6304 2.6599 1.4133 3.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4178 -97.8102 -96.5195 2.5149 0.5632 -0.9101

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