GENERAL INFO

Title: fluopyram_CONF104_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249513
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: -1860.81321462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4154 2.4250 -0.4515 4.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7632 -149.2234 -154.1820 20.8543 -0.2432 7.1312

JOB |

Energies

Energy Value Units
SCF Done: -1860.81321462 Eh
Zero-point correction 0.252445 Eh
Thermal correction to Energy 0.275400 Eh
Thermal correction to Enthalpy 0.276344 Eh
Thermal correction to Gibbs Free Energy 0.193940 Eh
Sum of electronic and zero-point Energies -1860.560770 Eh
Sum of electronic and thermal Energies -1860.537815 Eh
Sum of electronic and thermal Enthalpies -1860.536871 Eh
Sum of electronic and thermal Free Energies -1860.619275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4154 2.4250 -0.4515 4.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7632 -149.2234 -154.1820 20.8543 -0.2432 7.1312

JOB |

Energies

Energy Value Units
SCF Done: -1860.81321462 Eh

Energy Value Units
HF -1860.8132146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4154 2.4250 -0.4515 4.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7632 -149.2234 -154.1820 20.8543 -0.2432 7.1312

JOB |

Energies

Energy Value Units
SCF Done: -1860.81321462 Eh

Energy Value Units
HF -1860.8132146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4154 2.4250 -0.4515 4.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7632 -149.2234 -154.1820 20.8543 -0.2432 7.1312

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1860.91178311 Eh

Energy Value Units
HF -1860.9117831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3555 2.3732 -0.5035 4.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7922 -148.7581 -153.3135 19.9294 -0.3134 6.9329

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