GENERAL INFO

Title: fluopyram_CONF101_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249515
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H11ClF6N2O
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: -1860.81329822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0227 -0.4044 1.9082 4.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9751 -155.0662 -159.4193 -8.5808 2.9467 -3.5641

JOB |

Energies

Energy Value Units
SCF Done: -1860.81329822 Eh
Zero-point correction 0.252468 Eh
Thermal correction to Energy 0.275473 Eh
Thermal correction to Enthalpy 0.276417 Eh
Thermal correction to Gibbs Free Energy 0.194858 Eh
Sum of electronic and zero-point Energies -1860.560830 Eh
Sum of electronic and thermal Energies -1860.537825 Eh
Sum of electronic and thermal Enthalpies -1860.536881 Eh
Sum of electronic and thermal Free Energies -1860.618440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0227 -0.4044 1.9082 4.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9751 -155.0662 -159.4193 -8.5808 2.9467 -3.5641

JOB |

Energies

Energy Value Units
SCF Done: -1860.81329822 Eh

Energy Value Units
HF -1860.8132982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0227 -0.4044 1.9082 4.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9751 -155.0662 -159.4193 -8.5808 2.9467 -3.5641

JOB |

Energies

Energy Value Units
SCF Done: -1860.81329822 Eh

Energy Value Units
HF -1860.8132982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0227 -0.4044 1.9082 4.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9751 -155.0662 -159.4193 -8.5808 2.9467 -3.5641

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1860.91180643 Eh

Energy Value Units
HF -1860.9118064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8210 -0.3494 1.9192 4.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4818 -154.3378 -158.4119 -7.9998 3.0021 -3.4842

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