GENERAL INFO

Title: propisochlor_CONF118_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256678
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H22ClNO2
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: -1250.57457771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2224 -4.2675 -0.2321 5.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8363 -144.5112 -115.2351 1.5282 -5.6052 -6.3373

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Energies

Energy Value Units
SCF Done: -1250.57457771 Eh
Zero-point correction 0.347077 Eh
Thermal correction to Energy 0.367833 Eh
Thermal correction to Enthalpy 0.368777 Eh
Thermal correction to Gibbs Free Energy 0.295813 Eh
Sum of electronic and zero-point Energies -1250.227501 Eh
Sum of electronic and thermal Energies -1250.206744 Eh
Sum of electronic and thermal Enthalpies -1250.205800 Eh
Sum of electronic and thermal Free Energies -1250.278765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2224 -4.2675 -0.2321 5.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8363 -144.5113 -115.2351 1.5282 -5.6052 -6.3373

JOB |

Energies

Energy Value Units
SCF Done: -1250.57457771 Eh

Energy Value Units
HF -1250.5745777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2224 -4.2675 -0.2321 5.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8363 -144.5112 -115.2351 1.5282 -5.6052 -6.3373

JOB |

Energies

Energy Value Units
SCF Done: -1250.57457771 Eh

Energy Value Units
HF -1250.5745777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2224 -4.2675 -0.2321 5.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8363 -144.5112 -115.2351 1.5282 -5.6052 -6.3373

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1250.63055594 Eh

Energy Value Units
HF -1250.6305559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1394 -4.2821 -0.2569 5.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0028 -143.8659 -115.2628 1.6692 -5.4910 -6.1389

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