GENERAL INFO

Title: Kinoprene_CONF79_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351555
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H28O2
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: -853.454751565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3301 -1.5329 -1.0880 3.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7136 -120.1259 -126.9851 -3.3622 8.7843 -4.6995

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Energies

Energy Value Units
SCF Done: -853.454751565 Eh
Zero-point correction 0.419247 Eh
Thermal correction to Energy 0.443439 Eh
Thermal correction to Enthalpy 0.444384 Eh
Thermal correction to Gibbs Free Energy 0.361595 Eh
Sum of electronic and zero-point Energies -853.035505 Eh
Sum of electronic and thermal Energies -853.011312 Eh
Sum of electronic and thermal Enthalpies -853.010368 Eh
Sum of electronic and thermal Free Energies -853.093156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3301 -1.5329 -1.0880 3.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7136 -120.1259 -126.9851 -3.3622 8.7843 -4.6995

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Energies

Energy Value Units
SCF Done: -853.454751565 Eh

Energy Value Units
HF -853.4547516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3301 -1.5329 -1.0880 3.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7136 -120.1259 -126.9851 -3.3622 8.7843 -4.6995

JOB |

Energies

Energy Value Units
SCF Done: -853.454751565 Eh

Energy Value Units
HF -853.4547516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3301 -1.5329 -1.0880 3.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7136 -120.1259 -126.9851 -3.3622 8.7843 -4.6995

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -853.509674560 Eh

Energy Value Units
HF -853.5096746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3473 -1.5385 -1.1366 3.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0776 -120.0932 -126.6281 -3.2186 9.0100 -4.7126

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