GENERAL INFO

Title: Methoprene_CONF51_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351538
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: -970.513240884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3421 0.3568 -0.7872 3.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8757 -141.4464 -144.1024 -15.4771 -6.4676 -8.1709

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Energies

Energy Value Units
SCF Done: -970.513240884 Eh
Zero-point correction 0.498671 Eh
Thermal correction to Energy 0.525761 Eh
Thermal correction to Enthalpy 0.526705 Eh
Thermal correction to Gibbs Free Energy 0.439247 Eh
Sum of electronic and zero-point Energies -970.014570 Eh
Sum of electronic and thermal Energies -969.987480 Eh
Sum of electronic and thermal Enthalpies -969.986536 Eh
Sum of electronic and thermal Free Energies -970.073994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3421 0.3568 -0.7872 3.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8757 -141.4464 -144.1023 -15.4771 -6.4676 -8.1709

JOB |

Energies

Energy Value Units
SCF Done: -970.513240884 Eh

Energy Value Units
HF -970.5132409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3421 0.3568 -0.7872 3.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8757 -141.4464 -144.1024 -15.4771 -6.4676 -8.1709

JOB |

Energies

Energy Value Units
SCF Done: -970.513240884 Eh

Energy Value Units
HF -970.5132409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3421 0.3568 -0.7872 3.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8757 -141.4464 -144.1024 -15.4771 -6.4676 -8.1709

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -970.574327231 Eh

Energy Value Units
HF -970.5743272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3574 0.4196 -0.5984 3.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0788 -141.2474 -143.7608 -15.3795 -6.4801 -7.9297

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