GENERAL INFO

Title: inpyrfluxam_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424108
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: -1138.10828773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7054 -1.2143 -1.5446 4.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8373 -145.6910 -147.8401 -6.1820 4.5853 -0.9718

JOB |

Energies

Energy Value Units
SCF Done: -1138.10828773 Eh
Zero-point correction 0.367212 Eh
Thermal correction to Energy 0.389918 Eh
Thermal correction to Enthalpy 0.390862 Eh
Thermal correction to Gibbs Free Energy 0.313970 Eh
Sum of electronic and zero-point Energies -1137.741075 Eh
Sum of electronic and thermal Energies -1137.718370 Eh
Sum of electronic and thermal Enthalpies -1137.717426 Eh
Sum of electronic and thermal Free Energies -1137.794318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7054 -1.2143 -1.5446 4.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8373 -145.6910 -147.8401 -6.1820 4.5853 -0.9718

JOB |

Energies

Energy Value Units
SCF Done: -1138.10828773 Eh

Energy Value Units
HF -1138.1082877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7054 -1.2143 -1.5446 4.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8373 -145.6910 -147.8401 -6.1820 4.5853 -0.9718

JOB |

Energies

Energy Value Units
SCF Done: -1138.10828773 Eh

Energy Value Units
HF -1138.1082877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7054 -1.2143 -1.5446 4.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8373 -145.6910 -147.8401 -6.1820 4.5853 -0.9718

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1138.18282908 Eh

Energy Value Units
HF -1138.1828291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5855 -1.2736 -1.5004 4.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8302 -145.5430 -147.0980 -6.1252 4.4351 -1.0094

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