GENERAL INFO

Title: fluopyram_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249518
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: -1860.81740590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3388 0.2579 2.3850 2.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1380 -140.8416 -160.9569 10.6135 3.1486 -3.3125

JOB |

Energies

Energy Value Units
SCF Done: -1860.81740590 Eh
Zero-point correction 0.252973 Eh
Thermal correction to Energy 0.275636 Eh
Thermal correction to Enthalpy 0.276580 Eh
Thermal correction to Gibbs Free Energy 0.197113 Eh
Sum of electronic and zero-point Energies -1860.564433 Eh
Sum of electronic and thermal Energies -1860.541770 Eh
Sum of electronic and thermal Enthalpies -1860.540826 Eh
Sum of electronic and thermal Free Energies -1860.620293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3388 0.2579 2.3850 2.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1380 -140.8416 -160.9569 10.6135 3.1486 -3.3125

JOB |

Energies

Energy Value Units
SCF Done: -1860.81740590 Eh

Energy Value Units
HF -1860.8174059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3388 0.2579 2.3850 2.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1380 -140.8416 -160.9569 10.6135 3.1486 -3.3125

JOB |

Energies

Energy Value Units
SCF Done: -1860.81740590 Eh

Energy Value Units
HF -1860.8174059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3388 0.2579 2.3850 2.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1380 -140.8416 -160.9569 10.6135 3.1486 -3.3125

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1860.91567008 Eh

Energy Value Units
HF -1860.9156701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3911 0.2609 2.3233 2.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6749 -140.6546 -159.9456 9.8369 3.0053 -3.2996

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