GENERAL INFO

Title: flutianil_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402517
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H14F4N2OS2
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: -2113.37414237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8177 1.6041 9.1204 10.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7273 -173.3700 -182.2293 -2.6561 14.1128 -12.1051

JOB |

Energies

Energy Value Units
SCF Done: -2113.37414237 Eh
Zero-point correction 0.295689 Eh
Thermal correction to Energy 0.321285 Eh
Thermal correction to Enthalpy 0.322229 Eh
Thermal correction to Gibbs Free Energy 0.237291 Eh
Sum of electronic and zero-point Energies -2113.078453 Eh
Sum of electronic and thermal Energies -2113.052858 Eh
Sum of electronic and thermal Enthalpies -2113.051914 Eh
Sum of electronic and thermal Free Energies -2113.136851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8177 1.6041 9.1204 10.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7274 -173.3700 -182.2293 -2.6561 14.1128 -12.1051

JOB |

Energies

Energy Value Units
SCF Done: -2113.37414237 Eh

Energy Value Units
HF -2113.3741424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8177 1.6041 9.1204 10.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7273 -173.3700 -182.2293 -2.6561 14.1128 -12.1051

JOB |

Energies

Energy Value Units
SCF Done: -2113.37414237 Eh

Energy Value Units
HF -2113.3741424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8177 1.6041 9.1204 10.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7273 -173.3700 -182.2293 -2.6561 14.1128 -12.1051

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2113.47730100 Eh

Energy Value Units
HF -2113.477301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7695 1.4388 9.1860 10.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0387 -172.3588 -181.6426 -2.6262 14.3487 -11.7968

Report data Creative Commons License
This HTML file Creative Commons License