GENERAL INFO

Title: flutianil_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275996
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

JOB |

Energies

Energy Value Units
SCF Done: -2113.35864159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6382 1.1353 5.3107 6.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2298 -175.5188 -179.4473 0.2467 -8.3297 -9.5471

JOB |

Energies

Energy Value Units
SCF Done: -2113.35864159 Eh
Zero-point correction 0.296336 Eh
Thermal correction to Energy 0.321878 Eh
Thermal correction to Enthalpy 0.322823 Eh
Thermal correction to Gibbs Free Energy 0.237808 Eh
Sum of electronic and zero-point Energies -2113.062306 Eh
Sum of electronic and thermal Energies -2113.036763 Eh
Sum of electronic and thermal Enthalpies -2113.035819 Eh
Sum of electronic and thermal Free Energies -2113.120834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6382 1.1353 5.3107 6.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2298 -175.5188 -179.4473 0.2467 -8.3297 -9.5471

JOB |

Energies

Energy Value Units
SCF Done: -2113.35864159 Eh

Energy Value Units
HF -2113.3586416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6382 1.1353 5.3107 6.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2298 -175.5188 -179.4473 0.2467 -8.3297 -9.5471

JOB |

Energies

Energy Value Units
SCF Done: -2113.35864159 Eh

Energy Value Units
HF -2113.3586416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6382 1.1353 5.3107 6.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2298 -175.5188 -179.4473 0.2467 -8.3297 -9.5471

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2113.46335269 Eh

Energy Value Units
HF -2113.4633527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5364 1.0067 5.2984 5.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5317 -174.4592 -178.8042 0.2171 -8.4439 -9.1565

Report data Creative Commons License
This HTML file Creative Commons License