GENERAL INFO

Title: fluopyram_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424192
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: -1860.81884137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5938 -1.1767 -1.6637 2.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7503 -155.0000 -154.0375 -20.7632 -5.1704 -4.4554

JOB |

Energies

Energy Value Units
SCF Done: -1860.81884137 Eh
Zero-point correction 0.252756 Eh
Thermal correction to Energy 0.275533 Eh
Thermal correction to Enthalpy 0.276477 Eh
Thermal correction to Gibbs Free Energy 0.195392 Eh
Sum of electronic and zero-point Energies -1860.566085 Eh
Sum of electronic and thermal Energies -1860.543308 Eh
Sum of electronic and thermal Enthalpies -1860.542364 Eh
Sum of electronic and thermal Free Energies -1860.623450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5938 -1.1767 -1.6637 2.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7503 -155.0000 -154.0375 -20.7632 -5.1704 -4.4554

JOB |

Energies

Energy Value Units
SCF Done: -1860.81884137 Eh

Energy Value Units
HF -1860.8188414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5938 -1.1767 -1.6637 2.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7503 -155.0000 -154.0375 -20.7632 -5.1704 -4.4554

JOB |

Energies

Energy Value Units
SCF Done: -1860.81884137 Eh

Energy Value Units
HF -1860.8188414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5938 -1.1767 -1.6637 2.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7503 -155.0000 -154.0375 -20.7632 -5.1704 -4.4554

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1860.91684136 Eh

Energy Value Units
HF -1860.9168414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3948 -1.2045 -1.6187 2.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3013 -154.3717 -153.1802 -20.0286 -4.9685 -4.3459

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