GENERAL INFO

Title: Kinoprene_CONF147_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351552
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -853.443672331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2072 -0.1924 -1.3410 4.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7294 -118.8504 -130.0259 -9.7356 6.2782 -0.1319

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Energies

Energy Value Units
SCF Done: -853.443672331 Eh
Zero-point correction 0.419512 Eh
Thermal correction to Energy 0.443462 Eh
Thermal correction to Enthalpy 0.444406 Eh
Thermal correction to Gibbs Free Energy 0.362714 Eh
Sum of electronic and zero-point Energies -853.024161 Eh
Sum of electronic and thermal Energies -853.000211 Eh
Sum of electronic and thermal Enthalpies -852.999266 Eh
Sum of electronic and thermal Free Energies -853.080959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2072 -0.1924 -1.3410 4.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7294 -118.8504 -130.0259 -9.7356 6.2782 -0.1319

JOB |

Energies

Energy Value Units
SCF Done: -853.443672331 Eh

Energy Value Units
HF -853.4436723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2072 -0.1924 -1.3410 4.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7294 -118.8504 -130.0259 -9.7356 6.2782 -0.1319

JOB |

Energies

Energy Value Units
SCF Done: -853.443672331 Eh

Energy Value Units
HF -853.4436723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2072 -0.1924 -1.3410 4.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7294 -118.8504 -130.0259 -9.7356 6.2782 -0.1319

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -853.498283776 Eh

Energy Value Units
HF -853.4982838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2379 -0.1703 -1.4048 4.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9820 -118.7102 -129.7635 -9.7108 6.4103 -0.1888

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