GENERAL INFO

Title: isoflucypram_CONF65_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249162
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H21ClF3N3O
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: -1736.27931391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7004 2.6705 6.7329 7.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1046 -166.9141 -163.4750 -34.1576 -10.1131 -2.4233

JOB |

Energies

Energy Value Units
SCF Done: -1736.27931391 Eh
Zero-point correction 0.376502 Eh
Thermal correction to Energy 0.403009 Eh
Thermal correction to Enthalpy 0.403953 Eh
Thermal correction to Gibbs Free Energy 0.316953 Eh
Sum of electronic and zero-point Energies -1735.902812 Eh
Sum of electronic and thermal Energies -1735.876305 Eh
Sum of electronic and thermal Enthalpies -1735.875361 Eh
Sum of electronic and thermal Free Energies -1735.962361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7004 2.6705 6.7329 7.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1046 -166.9141 -163.4750 -34.1576 -10.1131 -2.4233

JOB |

Energies

Energy Value Units
SCF Done: -1736.27931391 Eh

Energy Value Units
HF -1736.2793139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7004 2.6705 6.7329 7.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1046 -166.9141 -163.4750 -34.1576 -10.1131 -2.4233

JOB |

Energies

Energy Value Units
SCF Done: -1736.27931391 Eh

Energy Value Units
HF -1736.2793139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7004 2.6705 6.7329 7.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1046 -166.9141 -163.4750 -34.1576 -10.1131 -2.4233

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1736.36733733 Eh

Energy Value Units
HF -1736.3673373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6785 2.5860 6.7393 7.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6128 -166.4456 -163.0384 -33.5050 -9.9950 -2.4349

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