GENERAL INFO

Title: Kinoprene_CONF139_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351553
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: -853.443672330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2060 -0.1934 -1.3415 4.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7277 -118.8452 -130.0284 -9.7327 6.2779 -0.1327

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Energies

Energy Value Units
SCF Done: -853.443672330 Eh
Zero-point correction 0.419511 Eh
Thermal correction to Energy 0.443462 Eh
Thermal correction to Enthalpy 0.444406 Eh
Thermal correction to Gibbs Free Energy 0.362706 Eh
Sum of electronic and zero-point Energies -853.024162 Eh
Sum of electronic and thermal Energies -853.000211 Eh
Sum of electronic and thermal Enthalpies -852.999267 Eh
Sum of electronic and thermal Free Energies -853.080966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2060 -0.1934 -1.3415 4.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7278 -118.8452 -130.0285 -9.7327 6.2779 -0.1327

JOB |

Energies

Energy Value Units
SCF Done: -853.443672330 Eh

Energy Value Units
HF -853.4436723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2060 -0.1934 -1.3415 4.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7278 -118.8452 -130.0285 -9.7327 6.2779 -0.1327

JOB |

Energies

Energy Value Units
SCF Done: -853.443672330 Eh

Energy Value Units
HF -853.4436723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2060 -0.1934 -1.3415 4.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7278 -118.8452 -130.0285 -9.7327 6.2779 -0.1327

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -853.498284184 Eh

Energy Value Units
HF -853.4982842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2367 -0.1713 -1.4053 4.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9806 -118.7051 -129.7659 -9.7080 6.4101 -0.1896

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