GENERAL INFO

Title: inpyrfluxam_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424101
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H21F2N3O
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1138.12479991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3853 -1.8481 -1.5541 5.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3580 -144.6522 -149.1102 -9.6514 -1.0542 -3.8589

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Energies

Energy Value Units
SCF Done: -1138.12479991 Eh
Zero-point correction 0.366270 Eh
Thermal correction to Energy 0.389002 Eh
Thermal correction to Enthalpy 0.389946 Eh
Thermal correction to Gibbs Free Energy 0.313379 Eh
Sum of electronic and zero-point Energies -1137.758530 Eh
Sum of electronic and thermal Energies -1137.735798 Eh
Sum of electronic and thermal Enthalpies -1137.734854 Eh
Sum of electronic and thermal Free Energies -1137.811421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3853 -1.8481 -1.5541 5.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3580 -144.6522 -149.1102 -9.6514 -1.0542 -3.8589

JOB |

Energies

Energy Value Units
SCF Done: -1138.12479991 Eh

Energy Value Units
HF -1138.1247999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3853 -1.8481 -1.5541 5.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3580 -144.6522 -149.1102 -9.6514 -1.0542 -3.8589

JOB |

Energies

Energy Value Units
SCF Done: -1138.12479991 Eh

Energy Value Units
HF -1138.1247999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3853 -1.8481 -1.5541 5.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3580 -144.6522 -149.1102 -9.6514 -1.0542 -3.8589

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1138.19774301 Eh

Energy Value Units
HF -1138.197743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2998 -1.9248 -1.5773 4.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2340 -144.5842 -148.4392 -9.7009 -0.9802 -3.8131

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