GENERAL INFO

Title: isoflucypram_CONF70_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424077
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1736.28734086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6236 2.5445 6.1575 7.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8135 -167.6294 -163.1879 -33.4137 -10.6628 -2.5985

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Energies

Energy Value Units
SCF Done: -1736.28734086 Eh
Zero-point correction 0.376204 Eh
Thermal correction to Energy 0.401954 Eh
Thermal correction to Enthalpy 0.402898 Eh
Thermal correction to Gibbs Free Energy 0.317809 Eh
Sum of electronic and zero-point Energies -1735.911137 Eh
Sum of electronic and thermal Energies -1735.885387 Eh
Sum of electronic and thermal Enthalpies -1735.884443 Eh
Sum of electronic and thermal Free Energies -1735.969532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6236 2.5445 6.1575 7.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8135 -167.6294 -163.1879 -33.4137 -10.6628 -2.5985

JOB |

Energies

Energy Value Units
SCF Done: -1736.28734086 Eh

Energy Value Units
HF -1736.2873409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6236 2.5445 6.1575 7.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8135 -167.6294 -163.1879 -33.4137 -10.6628 -2.5985

JOB |

Energies

Energy Value Units
SCF Done: -1736.28734086 Eh

Energy Value Units
HF -1736.2873409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6236 2.5445 6.1575 7.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8135 -167.6294 -163.1879 -33.4137 -10.6628 -2.5985

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1736.37551346 Eh

Energy Value Units
HF -1736.3755135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5790 2.4572 6.1361 7.0951

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1813 -167.1655 -162.7418 -32.7605 -10.4821 -2.6497

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