GENERAL INFO

Title: Methoprene_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351541
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -970.524795492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6949 -0.5242 -3.5612 4.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3064 -138.9675 -145.3269 -5.5899 9.2219 -5.0931

JOB |

Energies

Energy Value Units
SCF Done: -970.524795492 Eh
Zero-point correction 0.498510 Eh
Thermal correction to Energy 0.525690 Eh
Thermal correction to Enthalpy 0.526634 Eh
Thermal correction to Gibbs Free Energy 0.439241 Eh
Sum of electronic and zero-point Energies -970.026285 Eh
Sum of electronic and thermal Energies -969.999106 Eh
Sum of electronic and thermal Enthalpies -969.998161 Eh
Sum of electronic and thermal Free Energies -970.085555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6949 -0.5242 -3.5612 4.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3064 -138.9675 -145.3269 -5.5899 9.2219 -5.0931

JOB |

Energies

Energy Value Units
SCF Done: -970.524795492 Eh

Energy Value Units
HF -970.5247955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6949 -0.5242 -3.5612 4.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3064 -138.9675 -145.3269 -5.5899 9.2219 -5.0931

JOB |

Energies

Energy Value Units
SCF Done: -970.524795492 Eh

Energy Value Units
HF -970.5247955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6949 -0.5242 -3.5612 4.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3064 -138.9675 -145.3269 -5.5899 9.2219 -5.0931

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -970.586320442 Eh

Energy Value Units
HF -970.5863204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6940 -0.5587 -3.4838 4.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5827 -138.7508 -144.9551 -5.3169 9.4001 -4.7895

Report data Creative Commons License
This HTML file Creative Commons License