GENERAL INFO

Title: flufenoxystrobin_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233777
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H16ClF3O4
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: -1794.71564877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3144 2.6591 -0.6175 3.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0208 -162.4217 -151.7644 4.8753 -8.6915 -1.4951

JOB |

Energies

Energy Value Units
SCF Done: -1794.71564877 Eh
Zero-point correction 0.317102 Eh
Thermal correction to Energy 0.342480 Eh
Thermal correction to Enthalpy 0.343424 Eh
Thermal correction to Gibbs Free Energy 0.259110 Eh
Sum of electronic and zero-point Energies -1794.398547 Eh
Sum of electronic and thermal Energies -1794.373169 Eh
Sum of electronic and thermal Enthalpies -1794.372225 Eh
Sum of electronic and thermal Free Energies -1794.456539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3144 2.6591 -0.6175 3.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0208 -162.4217 -151.7644 4.8753 -8.6915 -1.4951

JOB |

Energies

Energy Value Units
SCF Done: -1794.71564877 Eh

Energy Value Units
HF -1794.7156488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3144 2.6591 -0.6175 3.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0208 -162.4217 -151.7644 4.8753 -8.6915 -1.4951

JOB |

Energies

Energy Value Units
SCF Done: -1794.71564877 Eh

Energy Value Units
HF -1794.7156488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3144 2.6591 -0.6175 3.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0208 -162.4217 -151.7644 4.8753 -8.6915 -1.4951

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1794.81384750 Eh

Energy Value Units
HF -1794.8138475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1919 2.6635 -0.6366 3.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9662 -162.2848 -151.5435 4.9347 -8.4918 -1.1644

Report data Creative Commons License
This HTML file Creative Commons License