GENERAL INFO

Title: isoflucypram_CONF36_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249256
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

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Energies

Energy Value Units
SCF Done: -1736.28741373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8053 -0.1533 7.3682 8.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1118 -165.2923 -163.7237 -27.0795 -11.3400 4.7238

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Energies

Energy Value Units
SCF Done: -1736.28741373 Eh
Zero-point correction 0.376206 Eh
Thermal correction to Energy 0.402902 Eh
Thermal correction to Enthalpy 0.403846 Eh
Thermal correction to Gibbs Free Energy 0.314815 Eh
Sum of electronic and zero-point Energies -1735.911208 Eh
Sum of electronic and thermal Energies -1735.884512 Eh
Sum of electronic and thermal Enthalpies -1735.883568 Eh
Sum of electronic and thermal Free Energies -1735.972599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8053 -0.1533 7.3682 8.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1118 -165.2923 -163.7237 -27.0795 -11.3400 4.7238

JOB |

Energies

Energy Value Units
SCF Done: -1736.28741373 Eh

Energy Value Units
HF -1736.2874137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8053 -0.1533 7.3682 8.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1118 -165.2923 -163.7237 -27.0795 -11.3400 4.7238

JOB |

Energies

Energy Value Units
SCF Done: -1736.28741373 Eh

Energy Value Units
HF -1736.2874137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8053 -0.1533 7.3682 8.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1118 -165.2923 -163.7237 -27.0795 -11.3400 4.7238

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1736.37558524 Eh

Energy Value Units
HF -1736.3755852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7507 -0.2321 7.3205 8.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3599 -164.8450 -163.3941 -26.5530 -11.3172 4.6636

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