GENERAL INFO

Title: fluindapyr_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424208
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H20F3N3O
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: -1237.37756820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3024 -1.9886 1.1421 5.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8773 -149.8474 -150.4718 11.1093 4.1640 0.5849

JOB |

Energies

Energy Value Units
SCF Done: -1237.37756820 Eh
Zero-point correction 0.358860 Eh
Thermal correction to Energy 0.382609 Eh
Thermal correction to Enthalpy 0.383553 Eh
Thermal correction to Gibbs Free Energy 0.303925 Eh
Sum of electronic and zero-point Energies -1237.018709 Eh
Sum of electronic and thermal Energies -1236.994959 Eh
Sum of electronic and thermal Enthalpies -1236.994015 Eh
Sum of electronic and thermal Free Energies -1237.073643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3024 -1.9886 1.1421 5.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8773 -149.8474 -150.4718 11.1093 4.1640 0.5849

JOB |

Energies

Energy Value Units
SCF Done: -1237.37756820 Eh

Energy Value Units
HF -1237.3775682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3024 -1.9886 1.1421 5.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8773 -149.8474 -150.4718 11.1093 4.1640 0.5849

JOB |

Energies

Energy Value Units
SCF Done: -1237.37756820 Eh

Energy Value Units
HF -1237.3775682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3024 -1.9886 1.1421 5.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8773 -149.8474 -150.4718 11.1093 4.1640 0.5849

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1237.45813715 Eh

Energy Value Units
HF -1237.4581372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0683 -1.9939 1.1002 5.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2545 -149.5725 -149.7505 10.6807 4.0301 0.5261

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