GENERAL INFO

Title: inpyrfluxam_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424111
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: -1138.10769374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7815 -1.3089 -0.7447 4.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3306 -137.9730 -145.3192 12.2702 6.9197 -1.6272

JOB |

Energies

Energy Value Units
SCF Done: -1138.10769374 Eh
Zero-point correction 0.366735 Eh
Thermal correction to Energy 0.389467 Eh
Thermal correction to Enthalpy 0.390412 Eh
Thermal correction to Gibbs Free Energy 0.313546 Eh
Sum of electronic and zero-point Energies -1137.740958 Eh
Sum of electronic and thermal Energies -1137.718226 Eh
Sum of electronic and thermal Enthalpies -1137.717282 Eh
Sum of electronic and thermal Free Energies -1137.794148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7815 -1.3089 -0.7447 4.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3306 -137.9730 -145.3192 12.2702 6.9197 -1.6272

JOB |

Energies

Energy Value Units
SCF Done: -1138.10769374 Eh

Energy Value Units
HF -1138.1076937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7815 -1.3089 -0.7447 4.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3306 -137.9730 -145.3192 12.2702 6.9197 -1.6272

JOB |

Energies

Energy Value Units
SCF Done: -1138.10769374 Eh

Energy Value Units
HF -1138.1076937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7815 -1.3089 -0.7447 4.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3307 -137.9730 -145.3192 12.2702 6.9198 -1.6272

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1138.18229958 Eh

Energy Value Units
HF -1138.1822996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6930 -1.2295 -0.6913 3.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0663 -137.7313 -144.8649 11.8033 6.8365 -1.5420

Report data Creative Commons License
This HTML file Creative Commons License