GENERAL INFO

Title: Flonicamid_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348267
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: -885.843174818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7250 -0.5412 -3.4620 4.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2106 -97.0453 -91.4364 -16.7435 -7.0576 4.0432

JOB |

Energies

Energy Value Units
SCF Done: -885.843174818 Eh
Zero-point correction 0.146923 Eh
Thermal correction to Energy 0.160919 Eh
Thermal correction to Enthalpy 0.161864 Eh
Thermal correction to Gibbs Free Energy 0.103929 Eh
Sum of electronic and zero-point Energies -885.696252 Eh
Sum of electronic and thermal Energies -885.682255 Eh
Sum of electronic and thermal Enthalpies -885.681311 Eh
Sum of electronic and thermal Free Energies -885.739246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7250 -0.5412 -3.4620 4.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2106 -97.0453 -91.4363 -16.7435 -7.0576 4.0432

JOB |

Energies

Energy Value Units
SCF Done: -885.843174818 Eh

Energy Value Units
HF -885.8431748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7250 -0.5412 -3.4620 4.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2106 -97.0453 -91.4364 -16.7435 -7.0576 4.0432

JOB |

Energies

Energy Value Units
SCF Done: -885.843174818 Eh

Energy Value Units
HF -885.8431748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7250 -0.5412 -3.4620 4.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2106 -97.0453 -91.4364 -16.7435 -7.0576 4.0432

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -885.903132125 Eh

Energy Value Units
HF -885.9031321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6956 -0.5107 -3.4114 4.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1552 -96.3246 -90.8720 -16.4550 -7.0053 4.0099

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