GENERAL INFO

Title: ipflufenoquin_CONF40_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380973
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: -1238.75255482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4149 -3.4497 -2.0660 5.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7776 -139.4216 -139.4592 -1.5208 -6.5710 -0.0870

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Energies

Energy Value Units
SCF Done: -1238.75255482 Eh
Zero-point correction 0.311068 Eh
Thermal correction to Energy 0.332811 Eh
Thermal correction to Enthalpy 0.333755 Eh
Thermal correction to Gibbs Free Energy 0.260236 Eh
Sum of electronic and zero-point Energies -1238.441486 Eh
Sum of electronic and thermal Energies -1238.419744 Eh
Sum of electronic and thermal Enthalpies -1238.418800 Eh
Sum of electronic and thermal Free Energies -1238.492318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4149 -3.4497 -2.0660 5.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7776 -139.4216 -139.4591 -1.5208 -6.5710 -0.0870

JOB |

Energies

Energy Value Units
SCF Done: -1238.75255482 Eh

Energy Value Units
HF -1238.7525548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4149 -3.4497 -2.0660 5.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7776 -139.4216 -139.4592 -1.5208 -6.5710 -0.0870

JOB |

Energies

Energy Value Units
SCF Done: -1238.75255482 Eh

Energy Value Units
HF -1238.7525548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4149 -3.4497 -2.0660 5.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7776 -139.4216 -139.4592 -1.5207 -6.5711 -0.0870

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1238.83696140 Eh

Energy Value Units
HF -1238.8369614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3110 -3.2275 -1.9532 5.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2831 -139.0183 -139.2222 -1.4915 -6.1868 -0.1899

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