GENERAL INFO

Title: Esfenvalerate_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452631
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C25H22ClNO3
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: -1706.95458344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8328 -1.3272 -4.6061 4.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1291 -170.6813 -197.0912 -4.9571 -7.0642 -2.9041

JOB |

Energies

Energy Value Units
SCF Done: -1706.95458344 Eh
Zero-point correction 0.409140 Eh
Thermal correction to Energy 0.436317 Eh
Thermal correction to Enthalpy 0.437261 Eh
Thermal correction to Gibbs Free Energy 0.348821 Eh
Sum of electronic and zero-point Energies -1706.545443 Eh
Sum of electronic and thermal Energies -1706.518266 Eh
Sum of electronic and thermal Enthalpies -1706.517322 Eh
Sum of electronic and thermal Free Energies -1706.605763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8328 -1.3272 -4.6061 4.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1291 -170.6813 -197.0913 -4.9571 -7.0642 -2.9041

JOB |

Energies

Energy Value Units
SCF Done: -1706.95458344 Eh

Energy Value Units
HF -1706.9545834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8328 -1.3272 -4.6061 4.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1291 -170.6813 -197.0912 -4.9571 -7.0642 -2.9041

JOB |

Energies

Energy Value Units
SCF Done: -1706.95458344 Eh

Energy Value Units
HF -1706.9545834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8328 -1.3272 -4.6061 4.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1291 -170.6813 -197.0912 -4.9571 -7.0642 -2.9041

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1707.04500039 Eh

Energy Value Units
HF -1707.0450004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7857 -1.3632 -4.4511 4.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1597 -170.3709 -196.7995 -5.4289 -7.2282 -2.8034

Report data Creative Commons License
This HTML file Creative Commons License