GENERAL INFO

Title: eptc_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369549
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H19NOS
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: -882.805810758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1928 2.6921 0.4392 3.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7302 -89.3961 -85.0232 0.8261 -2.8611 -1.6733

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Energies

Energy Value Units
SCF Done: -882.805810758 Eh
Zero-point correction 0.273226 Eh
Thermal correction to Energy 0.288738 Eh
Thermal correction to Enthalpy 0.289682 Eh
Thermal correction to Gibbs Free Energy 0.229444 Eh
Sum of electronic and zero-point Energies -882.532585 Eh
Sum of electronic and thermal Energies -882.517073 Eh
Sum of electronic and thermal Enthalpies -882.516129 Eh
Sum of electronic and thermal Free Energies -882.576367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1928 2.6921 0.4392 3.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7302 -89.3961 -85.0232 0.8261 -2.8611 -1.6733

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Energies

Energy Value Units
SCF Done: -882.805810758 Eh

Energy Value Units
HF -882.8058108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1928 2.6921 0.4392 3.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7302 -89.3961 -85.0232 0.8261 -2.8611 -1.6733

JOB |

Energies

Energy Value Units
SCF Done: -882.805810758 Eh

Energy Value Units
HF -882.8058108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1928 2.6921 0.4392 3.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7302 -89.3961 -85.0232 0.8261 -2.8611 -1.6733

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -882.842715631 Eh

Energy Value Units
HF -882.8427156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1354 2.6787 0.4420 3.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6778 -89.1557 -84.7593 0.8250 -2.8005 -1.6492

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