GENERAL INFO

Title: isoflucypram_CONF68_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249159
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: -1736.27931390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7001 2.6702 6.7333 7.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1029 -166.9146 -163.4748 -34.1570 -10.1146 -2.4233

JOB |

Energies

Energy Value Units
SCF Done: -1736.27931390 Eh
Zero-point correction 0.376501 Eh
Thermal correction to Energy 0.403009 Eh
Thermal correction to Enthalpy 0.403953 Eh
Thermal correction to Gibbs Free Energy 0.316950 Eh
Sum of electronic and zero-point Energies -1735.902813 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 -1735.962364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7001 2.6702 6.7333 7.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1029 -166.9146 -163.4748 -34.1570 -10.1147 -2.4233

JOB |

Energies

Energy Value Units
SCF Done: -1736.27931390 Eh

Energy Value Units
HF -1736.2793139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7001 2.6702 6.7333 7.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1029 -166.9146 -163.4748 -34.1570 -10.1146 -2.4233

JOB |

Energies

Energy Value Units
SCF Done: -1736.27931390 Eh

Energy Value Units
HF -1736.2793139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7001 2.6702 6.7333 7.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1029 -166.9146 -163.4748 -34.1570 -10.1146 -2.4233

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1736.36733741 Eh

Energy Value Units
HF -1736.3673374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6782 2.5857 6.7397 7.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6111 -166.4461 -163.0383 -33.5044 -9.9965 -2.4349

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