GENERAL INFO

Title: ipflufenoquin_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380975
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H16F3NO2
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: -1238.75261942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2839 -2.2319 -2.1483 6.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0386 -136.5304 -140.9394 -6.4541 3.3049 0.9747

JOB |

Energies

Energy Value Units
SCF Done: -1238.75261942 Eh
Zero-point correction 0.310607 Eh
Thermal correction to Energy 0.332606 Eh
Thermal correction to Enthalpy 0.333550 Eh
Thermal correction to Gibbs Free Energy 0.258640 Eh
Sum of electronic and zero-point Energies -1238.442013 Eh
Sum of electronic and thermal Energies -1238.420014 Eh
Sum of electronic and thermal Enthalpies -1238.419069 Eh
Sum of electronic and thermal Free Energies -1238.493979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2839 -2.2319 -2.1483 6.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0386 -136.5304 -140.9394 -6.4541 3.3049 0.9747

JOB |

Energies

Energy Value Units
SCF Done: -1238.75261942 Eh

Energy Value Units
HF -1238.7526194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2839 -2.2319 -2.1483 6.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0386 -136.5304 -140.9394 -6.4541 3.3049 0.9747

JOB |

Energies

Energy Value Units
SCF Done: -1238.75261942 Eh

Energy Value Units
HF -1238.7526194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2839 -2.2319 -2.1483 6.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0386 -136.5304 -140.9394 -6.4541 3.3049 0.9747

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1238.83669737 Eh

Energy Value Units
HF -1238.8366974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0598 -2.0593 -2.0293 5.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0304 -136.3122 -140.6114 -6.0941 3.1227 0.8003

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