GENERAL INFO

Title: Flonicamid_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348268
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H6F3N3O
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: -885.843524474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3945 -2.5700 -0.3522 4.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5025 -98.1578 -97.9463 -6.2859 11.3137 -1.2557

JOB |

Energies

Energy Value Units
SCF Done: -885.843524474 Eh
Zero-point correction 0.146810 Eh
Thermal correction to Energy 0.160857 Eh
Thermal correction to Enthalpy 0.161801 Eh
Thermal correction to Gibbs Free Energy 0.103525 Eh
Sum of electronic and zero-point Energies -885.696715 Eh
Sum of electronic and thermal Energies -885.682667 Eh
Sum of electronic and thermal Enthalpies -885.681723 Eh
Sum of electronic and thermal Free Energies -885.740000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3945 -2.5700 -0.3522 4.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5025 -98.1578 -97.9463 -6.2859 11.3137 -1.2557

JOB |

Energies

Energy Value Units
SCF Done: -885.843524474 Eh

Energy Value Units
HF -885.8435245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3945 -2.5700 -0.3522 4.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5025 -98.1578 -97.9463 -6.2859 11.3137 -1.2557

JOB |

Energies

Energy Value Units
SCF Done: -885.843524474 Eh

Energy Value Units
HF -885.8435245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3945 -2.5700 -0.3522 4.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5025 -98.1578 -97.9463 -6.2859 11.3137 -1.2557

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -885.903373982 Eh

Energy Value Units
HF -885.903374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3974 -2.6150 -0.2914 4.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5062 -97.3157 -97.3972 -6.2154 11.2476 -1.2390

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