GENERAL INFO

Title: Acequinocyl_CONF58_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345453
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1235.17946629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4842 2.2270 0.9712 2.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2816 -187.6333 -185.1088 -3.9441 2.9016 -1.9838

JOB |

Energies

Energy Value Units
SCF Done: -1235.17946629 Eh
Zero-point correction 0.514466 Eh
Thermal correction to Energy 0.543121 Eh
Thermal correction to Enthalpy 0.544065 Eh
Thermal correction to Gibbs Free Energy 0.454056 Eh
Sum of electronic and zero-point Energies -1234.665000 Eh
Sum of electronic and thermal Energies -1234.636345 Eh
Sum of electronic and thermal Enthalpies -1234.635401 Eh
Sum of electronic and thermal Free Energies -1234.725410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4842 2.2270 0.9712 2.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2816 -187.6333 -185.1088 -3.9441 2.9016 -1.9838

JOB |

Energies

Energy Value Units
SCF Done: -1235.17946629 Eh

Energy Value Units
HF -1235.1794663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4842 2.2270 0.9712 2.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2816 -187.6333 -185.1088 -3.9441 2.9016 -1.9838

JOB |

Energies

Energy Value Units
SCF Done: -1235.17946629 Eh

Energy Value Units
HF -1235.1794663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4842 2.2270 0.9712 2.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2816 -187.6333 -185.1088 -3.9441 2.9016 -1.9838

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1235.25883390 Eh

Energy Value Units
HF -1235.2588339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3848 2.2522 0.9552 2.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3918 -187.0902 -184.7596 -3.9511 2.9445 -1.9101

Report data Creative Commons License
This HTML file Creative Commons License