GENERAL INFO

Title: inpyrfluxam_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424103
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: -1138.12354830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7532 -3.0058 2.4024 5.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4045 -127.3545 -151.9531 18.4328 1.9664 -1.5477

JOB |

Energies

Energy Value Units
SCF Done: -1138.12354830 Eh
Zero-point correction 0.365942 Eh
Thermal correction to Energy 0.388706 Eh
Thermal correction to Enthalpy 0.389650 Eh
Thermal correction to Gibbs Free Energy 0.312828 Eh
Sum of electronic and zero-point Energies -1137.757606 Eh
Sum of electronic and thermal Energies -1137.734842 Eh
Sum of electronic and thermal Enthalpies -1137.733898 Eh
Sum of electronic and thermal Free Energies -1137.810721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7532 -3.0058 2.4024 5.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4045 -127.3545 -151.9531 18.4328 1.9664 -1.5477

JOB |

Energies

Energy Value Units
SCF Done: -1138.12354830 Eh

Energy Value Units
HF -1138.1235483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7532 -3.0058 2.4024 5.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4046 -127.3545 -151.9531 18.4328 1.9664 -1.5477

JOB |

Energies

Energy Value Units
SCF Done: -1138.12354830 Eh

Energy Value Units
HF -1138.1235483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7532 -3.0058 2.4024 5.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4046 -127.3545 -151.9531 18.4328 1.9664 -1.5477

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1138.19643276 Eh

Energy Value Units
HF -1138.1964328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7038 -2.9140 2.4123 5.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0933 -127.3027 -151.2892 18.0415 1.9846 -1.4879

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