GENERAL INFO

Title: ipflufenoquin_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/277988
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: -1238.75261950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2849 -2.2338 2.1472 6.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0309 -136.5287 -140.9410 6.4500 3.3063 -0.9755

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Energies

Energy Value Units
SCF Done: -1238.75261950 Eh
Zero-point correction 0.310608 Eh
Thermal correction to Energy 0.332607 Eh
Thermal correction to Enthalpy 0.333552 Eh
Thermal correction to Gibbs Free Energy 0.258637 Eh
Sum of electronic and zero-point Energies -1238.442011 Eh
Sum of electronic and thermal Energies -1238.420012 Eh
Sum of electronic and thermal Enthalpies -1238.419068 Eh
Sum of electronic and thermal Free Energies -1238.493982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2849 -2.2338 2.1472 6.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0309 -136.5287 -140.9410 6.4500 3.3063 -0.9755

JOB |

Energies

Energy Value Units
SCF Done: -1238.75261950 Eh

Energy Value Units
HF -1238.7526195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2849 -2.2338 2.1472 6.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0309 -136.5287 -140.9410 6.4500 3.3063 -0.9755

JOB |

Energies

Energy Value Units
SCF Done: -1238.75261950 Eh

Energy Value Units
HF -1238.7526195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2849 -2.2338 2.1472 6.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0309 -136.5287 -140.9410 6.4500 3.3063 -0.9755

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1238.83669803 Eh

Energy Value Units
HF -1238.836698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0608 -2.0612 2.0283 5.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0233 -136.3109 -140.6125 6.0902 3.1240 -0.8010

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