GENERAL INFO

Title: inpyrfluxam_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424109
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

JOB |

Energies

Energy Value Units
SCF Done: -1138.10848172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6954 -1.6321 1.0648 4.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3436 -146.6443 -147.1915 -4.5282 -5.1203 0.3538

JOB |

Energies

Energy Value Units
SCF Done: -1138.10848172 Eh
Zero-point correction 0.366969 Eh
Thermal correction to Energy 0.389813 Eh
Thermal correction to Enthalpy 0.390757 Eh
Thermal correction to Gibbs Free Energy 0.313188 Eh
Sum of electronic and zero-point Energies -1137.741512 Eh
Sum of electronic and thermal Energies -1137.718669 Eh
Sum of electronic and thermal Enthalpies -1137.717725 Eh
Sum of electronic and thermal Free Energies -1137.795293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6954 -1.6321 1.0648 4.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3436 -146.6443 -147.1915 -4.5282 -5.1203 0.3538

JOB |

Energies

Energy Value Units
SCF Done: -1138.10848172 Eh

Energy Value Units
HF -1138.1084817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6954 -1.6321 1.0648 4.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3436 -146.6443 -147.1915 -4.5282 -5.1203 0.3538

JOB |

Energies

Energy Value Units
SCF Done: -1138.10848172 Eh

Energy Value Units
HF -1138.1084817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6954 -1.6321 1.0648 4.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3436 -146.6443 -147.1915 -4.5282 -5.1203 0.3538

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1138.18321756 Eh

Energy Value Units
HF -1138.1832176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5673 -1.6745 1.0316 4.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3601 -146.4767 -146.4712 -4.5325 -4.9229 0.3265

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