GENERAL INFO

Title: isopyrazam_syn_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424050
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: -1215.55749955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9005 0.1978 -0.5360 4.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6101 -160.8891 -149.1789 8.8726 9.6730 -3.2329

JOB |

Energies

Energy Value Units
SCF Done: -1215.55749955 Eh
Zero-point correction 0.402587 Eh
Thermal correction to Energy 0.426239 Eh
Thermal correction to Enthalpy 0.427183 Eh
Thermal correction to Gibbs Free Energy 0.347676 Eh
Sum of electronic and zero-point Energies -1215.154912 Eh
Sum of electronic and thermal Energies -1215.131261 Eh
Sum of electronic and thermal Enthalpies -1215.130317 Eh
Sum of electronic and thermal Free Energies -1215.209823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9005 0.1978 -0.5360 4.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6101 -160.8891 -149.1789 8.8726 9.6730 -3.2329

JOB |

Energies

Energy Value Units
SCF Done: -1215.55749955 Eh

Energy Value Units
HF -1215.5574995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9005 0.1978 -0.5360 4.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6101 -160.8891 -149.1789 8.8726 9.6730 -3.2329

JOB |

Energies

Energy Value Units
SCF Done: -1215.55749955 Eh

Energy Value Units
HF -1215.5574995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9005 0.1978 -0.5360 4.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6101 -160.8891 -149.1789 8.8726 9.6730 -3.2329

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1215.63497097 Eh

Energy Value Units
HF -1215.634971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8062 0.2444 -0.5092 4.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3545 -160.5443 -148.8655 8.8583 9.2950 -3.1294

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