GENERAL INFO

Title: Imiprothrin_RR_CONF273_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452744
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H22N2O4
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: -1071.77502170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8825 3.2220 -6.2379 7.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8702 -135.2307 -159.0360 -2.8154 -11.5961 -5.5678

JOB |

Energies

Energy Value Units
SCF Done: -1071.77502170 Eh
Zero-point correction 0.366769 Eh
Thermal correction to Energy 0.391346 Eh
Thermal correction to Enthalpy 0.392290 Eh
Thermal correction to Gibbs Free Energy 0.309013 Eh
Sum of electronic and zero-point Energies -1071.408253 Eh
Sum of electronic and thermal Energies -1071.383676 Eh
Sum of electronic and thermal Enthalpies -1071.382732 Eh
Sum of electronic and thermal Free Energies -1071.466008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8825 3.2220 -6.2379 7.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8702 -135.2307 -159.0360 -2.8154 -11.5961 -5.5678

JOB |

Energies

Energy Value Units
SCF Done: -1071.77502170 Eh

Energy Value Units
HF -1071.7750217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8825 3.2220 -6.2379 7.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8702 -135.2306 -159.0360 -2.8154 -11.5961 -5.5678

JOB |

Energies

Energy Value Units
SCF Done: -1071.77502170 Eh

Energy Value Units
HF -1071.7750217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8825 3.2220 -6.2379 7.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8702 -135.2306 -159.0360 -2.8154 -11.5961 -5.5678

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1071.84669803 Eh

Energy Value Units
HF -1071.846698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8651 3.1669 -6.2031 7.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8554 -135.0069 -158.8047 -2.7529 -11.3913 -5.5213

Report data Creative Commons License
This HTML file Creative Commons License