GENERAL INFO

Title: isopyrazam_syn_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424047
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H23F2N3O
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: -1215.55794287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2317 -2.3843 2.0908 5.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6040 -159.0881 -161.3579 -3.7251 2.2196 2.1786

JOB |

Energies

Energy Value Units
SCF Done: -1215.55794287 Eh
Zero-point correction 0.402731 Eh
Thermal correction to Energy 0.426441 Eh
Thermal correction to Enthalpy 0.427385 Eh
Thermal correction to Gibbs Free Energy 0.347415 Eh
Sum of electronic and zero-point Energies -1215.155212 Eh
Sum of electronic and thermal Energies -1215.131502 Eh
Sum of electronic and thermal Enthalpies -1215.130558 Eh
Sum of electronic and thermal Free Energies -1215.210528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2317 -2.3843 2.0908 5.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6040 -159.0881 -161.3579 -3.7251 2.2196 2.1786

JOB |

Energies

Energy Value Units
SCF Done: -1215.55794287 Eh

Energy Value Units
HF -1215.5579429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2317 -2.3843 2.0908 5.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6040 -159.0881 -161.3579 -3.7251 2.2196 2.1786

JOB |

Energies

Energy Value Units
SCF Done: -1215.55794287 Eh

Energy Value Units
HF -1215.5579429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2317 -2.3843 2.0908 5.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6040 -159.0881 -161.3579 -3.7251 2.2196 2.1786

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1215.63560808 Eh

Energy Value Units
HF -1215.6356081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1184 -2.4382 2.1029 5.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4726 -159.0729 -160.6416 -3.8374 2.2051 2.2429

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