GENERAL INFO

Title: dichlofluanid_CONF34_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400525
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H11Cl2FN2O2S2
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2426.39195246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9382 3.9214 5.8371 8.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3594 -140.3663 -128.8351 -5.1834 -8.5084 -12.1516

JOB |

Energies

Energy Value Units
SCF Done: -2426.39195246 Eh
Zero-point correction 0.201161 Eh
Thermal correction to Energy 0.220040 Eh
Thermal correction to Enthalpy 0.220985 Eh
Thermal correction to Gibbs Free Energy 0.153076 Eh
Sum of electronic and zero-point Energies -2426.190792 Eh
Sum of electronic and thermal Energies -2426.171912 Eh
Sum of electronic and thermal Enthalpies -2426.170968 Eh
Sum of electronic and thermal Free Energies -2426.238876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9382 3.9214 5.8371 8.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3594 -140.3663 -128.8351 -5.1834 -8.5084 -12.1516

JOB |

Energies

Energy Value Units
SCF Done: -2426.39195246 Eh

Energy Value Units
HF -2426.3919525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9382 3.9214 5.8371 8.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3594 -140.3663 -128.8351 -5.1834 -8.5084 -12.1516

JOB |

Energies

Energy Value Units
SCF Done: -2426.39195246 Eh

Energy Value Units
HF -2426.3919525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9382 3.9214 5.8371 8.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3594 -140.3663 -128.8351 -5.1834 -8.5084 -12.1516

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2426.51317976 Eh

Energy Value Units
HF -2426.5131798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8923 3.7318 5.7519 8.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8030 -139.0468 -128.1427 -4.9157 -8.0134 -11.7461

Report data Creative Commons License
This HTML file Creative Commons License