GENERAL INFO

Title: Methoprene_CONF53_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351536
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H34O3
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: -970.513334822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1526 -0.0261 0.7749 3.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7720 -138.4321 -144.9040 -15.3929 10.2514 6.6442

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Energies

Energy Value Units
SCF Done: -970.513334822 Eh
Zero-point correction 0.498805 Eh
Thermal correction to Energy 0.525808 Eh
Thermal correction to Enthalpy 0.526752 Eh
Thermal correction to Gibbs Free Energy 0.439619 Eh
Sum of electronic and zero-point Energies -970.014530 Eh
Sum of electronic and thermal Energies -969.987527 Eh
Sum of electronic and thermal Enthalpies -969.986583 Eh
Sum of electronic and thermal Free Energies -970.073716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1526 -0.0261 0.7749 3.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7720 -138.4321 -144.9040 -15.3929 10.2514 6.6442

JOB |

Energies

Energy Value Units
SCF Done: -970.513334822 Eh

Energy Value Units
HF -970.5133348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1526 -0.0261 0.7749 3.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7720 -138.4321 -144.9040 -15.3929 10.2514 6.6442

JOB |

Energies

Energy Value Units
SCF Done: -970.513334822 Eh

Energy Value Units
HF -970.5133348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1526 -0.0261 0.7749 3.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7720 -138.4321 -144.9040 -15.3929 10.2514 6.6442

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -970.574382438 Eh

Energy Value Units
HF -970.5743824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1701 0.0130 0.6002 3.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0289 -138.2151 -144.5497 -15.2879 10.3488 6.3685

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