GENERAL INFO

Title: Methoprene_CONF55_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351535
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: -970.513198730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1774 -0.1024 0.3828 3.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5607 -138.8500 -145.2300 14.5434 -7.7041 8.5494

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Energies

Energy Value Units
SCF Done: -970.513198729 Eh
Zero-point correction 0.498643 Eh
Thermal correction to Energy 0.525763 Eh
Thermal correction to Enthalpy 0.526707 Eh
Thermal correction to Gibbs Free Energy 0.438800 Eh
Sum of electronic and zero-point Energies -970.014556 Eh
Sum of electronic and thermal Energies -969.987436 Eh
Sum of electronic and thermal Enthalpies -969.986492 Eh
Sum of electronic and thermal Free Energies -970.074398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1774 -0.1024 0.3828 3.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5607 -138.8500 -145.2300 14.5434 -7.7041 8.5494

JOB |

Energies

Energy Value Units
SCF Done: -970.513198729 Eh

Energy Value Units
HF -970.5131987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1774 -0.1024 0.3828 3.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5607 -138.8500 -145.2300 14.5434 -7.7041 8.5494

JOB |

Energies

Energy Value Units
SCF Done: -970.513198729 Eh

Energy Value Units
HF -970.5131987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1774 -0.1024 0.3828 3.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5607 -138.8500 -145.2300 14.5434 -7.7041 8.5494

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -970.574279747 Eh

Energy Value Units
HF -970.5742797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2018 -0.0266 0.2075 3.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8593 -138.6825 -144.8544 14.5169 -7.6399 8.3074

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