GENERAL INFO

Title: isoflucypram_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424072
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: -1736.28211633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3777 -0.2639 7.1823 7.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4233 -160.1765 -156.2892 5.5489 -22.0605 2.7275

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Energies

Energy Value Units
SCF Done: -1736.28211633 Eh
Zero-point correction 0.376603 Eh
Thermal correction to Energy 0.403073 Eh
Thermal correction to Enthalpy 0.404018 Eh
Thermal correction to Gibbs Free Energy 0.317189 Eh
Sum of electronic and zero-point Energies -1735.905513 Eh
Sum of electronic and thermal Energies -1735.879043 Eh
Sum of electronic and thermal Enthalpies -1735.878099 Eh
Sum of electronic and thermal Free Energies -1735.964927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3777 -0.2639 7.1823 7.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4234 -160.1765 -156.2892 5.5489 -22.0605 2.7275

JOB |

Energies

Energy Value Units
SCF Done: -1736.28211633 Eh

Energy Value Units
HF -1736.2821163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3777 -0.2639 7.1823 7.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4234 -160.1765 -156.2892 5.5489 -22.0605 2.7275

JOB |

Energies

Energy Value Units
SCF Done: -1736.28211633 Eh

Energy Value Units
HF -1736.2821163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3777 -0.2639 7.1823 7.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4234 -160.1765 -156.2892 5.5489 -22.0605 2.7275

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1736.37007709 Eh

Energy Value Units
HF -1736.3700771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3264 -0.2887 7.0917 7.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6807 -159.8807 -155.8922 5.8896 -21.7798 2.7969

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