GENERAL INFO

Title: flutianil_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275984
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: -2113.37414254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8183 1.6099 9.1228 10.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7301 -173.3752 -182.2215 -2.6530 14.1161 -12.1035

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Energies

Energy Value Units
SCF Done: -2113.37414254 Eh
Zero-point correction 0.295691 Eh
Thermal correction to Energy 0.321285 Eh
Thermal correction to Enthalpy 0.322229 Eh
Thermal correction to Gibbs Free Energy 0.237294 Eh
Sum of electronic and zero-point Energies -2113.078452 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 -2113.136848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8183 1.6099 9.1228 10.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7301 -173.3752 -182.2215 -2.6530 14.1161 -12.1035

JOB |

Energies

Energy Value Units
SCF Done: -2113.37414254 Eh

Energy Value Units
HF -2113.3741425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8183 1.6099 9.1228 10.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7301 -173.3752 -182.2215 -2.6530 14.1161 -12.1035

JOB |

Energies

Energy Value Units
SCF Done: -2113.37414254 Eh

Energy Value Units
HF -2113.3741425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8183 1.6099 9.1228 10.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7301 -173.3752 -182.2215 -2.6530 14.1161 -12.1035

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2113.47730009 Eh

Energy Value Units
HF -2113.4773001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7700 1.4446 9.1883 10.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0414 -172.3640 -181.6352 -2.6230 14.3518 -11.7956

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