GENERAL INFO

Title: ipflufenoquin_CONF49_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380972
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: -1238.75269870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3795 0.9706 -1.6902 1.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6468 -142.9921 -142.0215 -9.5796 -18.4683 -3.2353

JOB |

Energies

Energy Value Units
SCF Done: -1238.75269870 Eh
Zero-point correction 0.311148 Eh
Thermal correction to Energy 0.332910 Eh
Thermal correction to Enthalpy 0.333854 Eh
Thermal correction to Gibbs Free Energy 0.259941 Eh
Sum of electronic and zero-point Energies -1238.441551 Eh
Sum of electronic and thermal Energies -1238.419789 Eh
Sum of electronic and thermal Enthalpies -1238.418844 Eh
Sum of electronic and thermal Free Energies -1238.492757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3795 0.9706 -1.6902 1.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6468 -142.9921 -142.0215 -9.5796 -18.4683 -3.2353

JOB |

Energies

Energy Value Units
SCF Done: -1238.75269870 Eh

Energy Value Units
HF -1238.7526987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3795 0.9706 -1.6902 1.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6468 -142.9921 -142.0215 -9.5796 -18.4683 -3.2353

JOB |

Energies

Energy Value Units
SCF Done: -1238.75269870 Eh

Energy Value Units
HF -1238.7526987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3795 0.9706 -1.6902 1.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6468 -142.9921 -142.0215 -9.5796 -18.4683 -3.2353

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1238.83663913 Eh

Energy Value Units
HF -1238.8366391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3519 0.8937 -1.5724 1.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2626 -142.6777 -141.6324 -9.0228 -17.4700 -3.0483

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