GENERAL INFO

Title: inpyrfluxam_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424110
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
-3.6958 -1.6317 1.0622 4.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3379 -146.6425 -147.1963 -4.5309 -5.1071 0.3518

JOB |

Energies

Energy Value Units
SCF Done: -1138.10848172 Eh
Zero-point correction 0.366969 Eh
Thermal correction to Energy 0.389812 Eh
Thermal correction to Enthalpy 0.390757 Eh
Thermal correction to Gibbs Free Energy 0.313191 Eh
Sum of electronic and zero-point Energies -1137.741513 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 -1137.795290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6958 -1.6317 1.0622 4.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3379 -146.6425 -147.1963 -4.5309 -5.1071 0.3518

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
-3.6958 -1.6317 1.0622 4.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3379 -146.6425 -147.1963 -4.5309 -5.1071 0.3518

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
-3.6958 -1.6317 1.0622 4.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3379 -146.6425 -147.1963 -4.5309 -5.1071 0.3518

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1138.18321763 Eh

Energy Value Units
HF -1138.1832176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5677 -1.6741 1.0290 4.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3546 -146.4750 -146.4758 -4.5351 -4.9102 0.3244

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