GENERAL INFO

Title: isoflucypram_CONF41_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424078
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: -1736.28769467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4745 1.8111 6.4847 7.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6570 -166.0864 -165.7070 -32.5668 -12.8433 -0.4633

JOB |

Energies

Energy Value Units
SCF Done: -1736.28769467 Eh
Zero-point correction 0.376192 Eh
Thermal correction to Energy 0.402848 Eh
Thermal correction to Enthalpy 0.403792 Eh
Thermal correction to Gibbs Free Energy 0.315721 Eh
Sum of electronic and zero-point Energies -1735.911503 Eh
Sum of electronic and thermal Energies -1735.884847 Eh
Sum of electronic and thermal Enthalpies -1735.883903 Eh
Sum of electronic and thermal Free Energies -1735.971974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4745 1.8111 6.4847 7.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6569 -166.0864 -165.7070 -32.5669 -12.8433 -0.4633

JOB |

Energies

Energy Value Units
SCF Done: -1736.28769467 Eh

Energy Value Units
HF -1736.2876947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4745 1.8111 6.4847 7.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6569 -166.0864 -165.7070 -32.5669 -12.8433 -0.4633

JOB |

Energies

Energy Value Units
SCF Done: -1736.28769467 Eh

Energy Value Units
HF -1736.2876947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4745 1.8111 6.4847 7.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6569 -166.0864 -165.7070 -32.5669 -12.8433 -0.4633

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1736.37587894 Eh

Energy Value Units
HF -1736.3758789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4336 1.7243 6.4539 7.5110

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0829 -165.6407 -165.2305 -31.9127 -12.7153 -0.5153

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