GENERAL INFO

Title: molinate_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369386
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H17NOS
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: -881.593687964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5413 -2.2508 0.9008 3.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7765 -87.2621 -80.8968 -2.3598 -4.7265 0.6131

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Energies

Energy Value Units
SCF Done: -881.593687964 Eh
Zero-point correction 0.254549 Eh
Thermal correction to Energy 0.267464 Eh
Thermal correction to Enthalpy 0.268408 Eh
Thermal correction to Gibbs Free Energy 0.214764 Eh
Sum of electronic and zero-point Energies -881.339139 Eh
Sum of electronic and thermal Energies -881.326224 Eh
Sum of electronic and thermal Enthalpies -881.325280 Eh
Sum of electronic and thermal Free Energies -881.378924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5413 -2.2508 0.9008 3.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7765 -87.2621 -80.8968 -2.3598 -4.7265 0.6131

JOB |

Energies

Energy Value Units
SCF Done: -881.593687964 Eh

Energy Value Units
HF -881.593688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5413 -2.2508 0.9008 3.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7765 -87.2620 -80.8968 -2.3598 -4.7265 0.6131

JOB |

Energies

Energy Value Units
SCF Done: -881.593687964 Eh

Energy Value Units
HF -881.593688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5413 -2.2508 0.9008 3.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7765 -87.2620 -80.8968 -2.3598 -4.7265 0.6131

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -881.629935610 Eh

Energy Value Units
HF -881.6299356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4718 -2.2505 0.8899 3.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6754 -87.0028 -80.6679 -2.3435 -4.6824 0.6098

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