GENERAL INFO

Title: fluopyram_CONF106_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249512
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: -1860.81415869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1399 1.3177 -0.9362 1.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0087 -145.2950 -162.1498 18.9410 -3.4602 6.2579

JOB |

Energies

Energy Value Units
SCF Done: -1860.81415869 Eh
Zero-point correction 0.252735 Eh
Thermal correction to Energy 0.275584 Eh
Thermal correction to Enthalpy 0.276528 Eh
Thermal correction to Gibbs Free Energy 0.194899 Eh
Sum of electronic and zero-point Energies -1860.561424 Eh
Sum of electronic and thermal Energies -1860.538575 Eh
Sum of electronic and thermal Enthalpies -1860.537630 Eh
Sum of electronic and thermal Free Energies -1860.619260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1399 1.3177 -0.9362 1.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0087 -145.2950 -162.1498 18.9410 -3.4602 6.2579

JOB |

Energies

Energy Value Units
SCF Done: -1860.81415869 Eh

Energy Value Units
HF -1860.8141587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1399 1.3177 -0.9362 1.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0087 -145.2950 -162.1498 18.9410 -3.4602 6.2579

JOB |

Energies

Energy Value Units
SCF Done: -1860.81415869 Eh

Energy Value Units
HF -1860.8141587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1399 1.3177 -0.9362 1.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0087 -145.2950 -162.1498 18.9410 -3.4602 6.2579

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1860.91245489 Eh

Energy Value Units
HF -1860.9124549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1273 1.2890 -1.0085 1.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4252 -144.9075 -161.2018 18.0036 -3.5455 6.0933

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