GENERAL INFO

Title: isopyrazam_syn_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424044
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1215.54959631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0027 0.5412 -0.0627 5.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8632 -161.1184 -149.1718 9.0553 8.7517 -4.7385

JOB |

Energies

Energy Value Units
SCF Done: -1215.54959631 Eh
Zero-point correction 0.402411 Eh
Thermal correction to Energy 0.426066 Eh
Thermal correction to Enthalpy 0.427010 Eh
Thermal correction to Gibbs Free Energy 0.347847 Eh
Sum of electronic and zero-point Energies -1215.147186 Eh
Sum of electronic and thermal Energies -1215.123530 Eh
Sum of electronic and thermal Enthalpies -1215.122586 Eh
Sum of electronic and thermal Free Energies -1215.201749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0027 0.5412 -0.0627 5.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8632 -161.1184 -149.1718 9.0553 8.7517 -4.7385

JOB |

Energies

Energy Value Units
SCF Done: -1215.54959631 Eh

Energy Value Units
HF -1215.5495963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0027 0.5412 -0.0627 5.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8632 -161.1184 -149.1718 9.0553 8.7517 -4.7385

JOB |

Energies

Energy Value Units
SCF Done: -1215.54959631 Eh

Energy Value Units
HF -1215.5495963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0027 0.5412 -0.0627 5.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8632 -161.1184 -149.1718 9.0553 8.7517 -4.7385

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1215.62678965 Eh

Energy Value Units
HF -1215.6267897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9120 0.5850 -0.0362 4.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5870 -160.8178 -148.8232 9.0714 8.4055 -4.6229

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