GENERAL INFO

Title: molinate_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369388
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

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Energies

Energy Value Units
SCF Done: -881.593288474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8431 2.2759 0.7238 3.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5618 -86.5698 -83.0866 0.9775 4.4615 -1.5488

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Energies

Energy Value Units
SCF Done: -881.593288474 Eh
Zero-point correction 0.254633 Eh
Thermal correction to Energy 0.267542 Eh
Thermal correction to Enthalpy 0.268486 Eh
Thermal correction to Gibbs Free Energy 0.214586 Eh
Sum of electronic and zero-point Energies -881.338656 Eh
Sum of electronic and thermal Energies -881.325747 Eh
Sum of electronic and thermal Enthalpies -881.324803 Eh
Sum of electronic and thermal Free Energies -881.378702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8431 2.2759 0.7238 3.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5618 -86.5697 -83.0866 0.9775 4.4615 -1.5488

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Energies

Energy Value Units
SCF Done: -881.593288474 Eh

Energy Value Units
HF -881.5932885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8431 2.2759 0.7238 3.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5618 -86.5698 -83.0866 0.9775 4.4615 -1.5488

JOB |

Energies

Energy Value Units
SCF Done: -881.593288474 Eh

Energy Value Units
HF -881.5932885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8431 2.2759 0.7238 3.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5618 -86.5698 -83.0866 0.9775 4.4615 -1.5488

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -881.629647634 Eh

Energy Value Units
HF -881.6296476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7828 2.2602 0.7250 3.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4117 -86.3168 -82.8513 1.0105 4.3977 -1.5455

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