GENERAL INFO

Title: metconazole_trans_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432111
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H22ClN3O
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: -1361.06887526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3591 0.2296 3.9988 4.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0191 -138.8063 -139.7532 3.0197 -0.9843 3.8920

JOB |

Energies

Energy Value Units
SCF Done: -1361.06887526 Eh
Zero-point correction 0.369672 Eh
Thermal correction to Energy 0.389546 Eh
Thermal correction to Enthalpy 0.390490 Eh
Thermal correction to Gibbs Free Energy 0.320766 Eh
Sum of electronic and zero-point Energies -1360.699203 Eh
Sum of electronic and thermal Energies -1360.679329 Eh
Sum of electronic and thermal Enthalpies -1360.678385 Eh
Sum of electronic and thermal Free Energies -1360.748109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3591 0.2296 3.9988 4.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0191 -138.8063 -139.7532 3.0197 -0.9843 3.8920

JOB |

Energies

Energy Value Units
SCF Done: -1361.06887526 Eh

Energy Value Units
HF -1361.0688753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3591 0.2296 3.9988 4.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0191 -138.8063 -139.7532 3.0197 -0.9843 3.8920

JOB |

Energies

Energy Value Units
SCF Done: -1361.06887526 Eh

Energy Value Units
HF -1361.0688753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3591 0.2296 3.9988 4.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0191 -138.8063 -139.7532 3.0197 -0.9843 3.8920

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1361.13094279 Eh

Energy Value Units
HF -1361.1309428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3800 0.1869 3.9019 3.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8588 -138.5681 -139.3222 2.9135 -1.0305 3.7326

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