GENERAL INFO

Title: fluxapyroxad_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250979
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H12F5N3O
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: -1432.26154128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0740 0.5266 -0.5980 4.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0275 -162.2601 -157.8587 19.6775 6.0128 0.5809

JOB |

Energies

Energy Value Units
SCF Done: -1432.26154128 Eh
Zero-point correction 0.275449 Eh
Thermal correction to Energy 0.298756 Eh
Thermal correction to Enthalpy 0.299700 Eh
Thermal correction to Gibbs Free Energy 0.219034 Eh
Sum of electronic and zero-point Energies -1431.986092 Eh
Sum of electronic and thermal Energies -1431.962786 Eh
Sum of electronic and thermal Enthalpies -1431.961842 Eh
Sum of electronic and thermal Free Energies -1432.042507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0740 0.5266 -0.5980 4.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0275 -162.2601 -157.8587 19.6775 6.0128 0.5809

JOB |

Energies

Energy Value Units
SCF Done: -1432.26154128 Eh

Energy Value Units
HF -1432.2615413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0740 0.5266 -0.5980 4.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0275 -162.2601 -157.8587 19.6775 6.0128 0.5809

JOB |

Energies

Energy Value Units
SCF Done: -1432.26154128 Eh

Energy Value Units
HF -1432.2615413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0740 0.5266 -0.5980 4.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0275 -162.2601 -157.8587 19.6775 6.0128 0.5809

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1432.35738316 Eh

Energy Value Units
HF -1432.3573832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8823 0.3005 -0.5747 3.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3596 -161.4288 -156.7670 18.6166 5.8527 0.7367

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