GENERAL INFO

Title: Esfenvalerate_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452624
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

JOB |

Energies

Energy Value Units
SCF Done: -1706.94115774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0208 2.6368 -0.6654 2.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3007 -190.0487 -177.3460 -18.7083 -3.8663 -6.7430

JOB |

Energies

Energy Value Units
SCF Done: -1706.94115774 Eh
Zero-point correction 0.410005 Eh
Thermal correction to Energy 0.437148 Eh
Thermal correction to Enthalpy 0.438092 Eh
Thermal correction to Gibbs Free Energy 0.349749 Eh
Sum of electronic and zero-point Energies -1706.531153 Eh
Sum of electronic and thermal Energies -1706.504010 Eh
Sum of electronic and thermal Enthalpies -1706.503066 Eh
Sum of electronic and thermal Free Energies -1706.591409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0208 2.6368 -0.6654 2.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3007 -190.0487 -177.3460 -18.7083 -3.8663 -6.7430

JOB |

Energies

Energy Value Units
SCF Done: -1706.94115774 Eh

Energy Value Units
HF -1706.9411577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0208 2.6368 -0.6654 2.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3007 -190.0487 -177.3460 -18.7083 -3.8663 -6.7430

JOB |

Energies

Energy Value Units
SCF Done: -1706.94115774 Eh

Energy Value Units
HF -1706.9411577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0208 2.6368 -0.6654 2.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3007 -190.0487 -177.3460 -18.7083 -3.8663 -6.7430

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1707.03327986 Eh

Energy Value Units
HF -1707.0332799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0662 2.6634 -0.6095 2.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6851 -189.5571 -177.3621 -18.9617 -3.4642 -6.5207

Report data Creative Commons License
This HTML file Creative Commons License