GENERAL INFO

Title: ethirimol_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381000
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H19N3O
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: -670.383491047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2353 -1.8298 1.3668 6.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2943 -97.9864 -95.0964 17.1396 3.6467 5.3428

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Energies

Energy Value Units
SCF Done: -670.383491047 Eh
Zero-point correction 0.294615 Eh
Thermal correction to Energy 0.311344 Eh
Thermal correction to Enthalpy 0.312288 Eh
Thermal correction to Gibbs Free Energy 0.249180 Eh
Sum of electronic and zero-point Energies -670.088876 Eh
Sum of electronic and thermal Energies -670.072148 Eh
Sum of electronic and thermal Enthalpies -670.071203 Eh
Sum of electronic and thermal Free Energies -670.134311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2353 -1.8298 1.3668 6.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2943 -97.9864 -95.0964 17.1396 3.6467 5.3428

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Energies

Energy Value Units
SCF Done: -670.383491047 Eh

Energy Value Units
HF -670.383491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2353 -1.8298 1.3668 6.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2943 -97.9864 -95.0964 17.1396 3.6467 5.3428

JOB |

Energies

Energy Value Units
SCF Done: -670.383491047 Eh

Energy Value Units
HF -670.383491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2353 -1.8298 1.3668 6.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2943 -97.9864 -95.0964 17.1396 3.6467 5.3428

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -670.427743939 Eh

Energy Value Units
HF -670.4277439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2341 -1.8248 1.3759 6.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3560 -97.8223 -94.7663 16.9170 3.7120 5.2881

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