GENERAL INFO

Title: Acequinocyl_CONF52_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345460
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H32O4
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: -1235.18916921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0473 -0.3509 -0.9267 0.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4056 -169.0691 -176.8015 -22.4001 0.1942 -1.6716

JOB |

Energies

Energy Value Units
SCF Done: -1235.18916921 Eh
Zero-point correction 0.514725 Eh
Thermal correction to Energy 0.543454 Eh
Thermal correction to Enthalpy 0.544398 Eh
Thermal correction to Gibbs Free Energy 0.454389 Eh
Sum of electronic and zero-point Energies -1234.674444 Eh
Sum of electronic and thermal Energies -1234.645715 Eh
Sum of electronic and thermal Enthalpies -1234.644771 Eh
Sum of electronic and thermal Free Energies -1234.734780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0473 -0.3509 -0.9267 0.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4056 -169.0691 -176.8015 -22.4001 0.1942 -1.6716

JOB |

Energies

Energy Value Units
SCF Done: -1235.18916921 Eh

Energy Value Units
HF -1235.1891692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0473 -0.3509 -0.9267 0.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4056 -169.0691 -176.8015 -22.4001 0.1942 -1.6716

JOB |

Energies

Energy Value Units
SCF Done: -1235.18916921 Eh

Energy Value Units
HF -1235.1891692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0473 -0.3509 -0.9267 0.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4056 -169.0691 -176.8015 -22.4001 0.1942 -1.6716

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1235.26904694 Eh

Energy Value Units
HF -1235.2690469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1187 -0.3038 -0.9755 1.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2651 -168.9113 -176.0734 -22.2693 0.4298 -1.7010

Report data Creative Commons License
This HTML file Creative Commons License