GENERAL INFO

Title: metconazole_cis_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432131
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1361.07878353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7503 -0.2536 2.7057 2.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4394 -139.2620 -137.1939 -2.2513 -3.4285 -4.7387

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Energies

Energy Value Units
SCF Done: -1361.07878353 Eh
Zero-point correction 0.369428 Eh
Thermal correction to Energy 0.389521 Eh
Thermal correction to Enthalpy 0.390465 Eh
Thermal correction to Gibbs Free Energy 0.319679 Eh
Sum of electronic and zero-point Energies -1360.709356 Eh
Sum of electronic and thermal Energies -1360.689263 Eh
Sum of electronic and thermal Enthalpies -1360.688319 Eh
Sum of electronic and thermal Free Energies -1360.759104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7503 -0.2536 2.7057 2.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4393 -139.2620 -137.1939 -2.2513 -3.4285 -4.7387

JOB |

Energies

Energy Value Units
SCF Done: -1361.07878353 Eh

Energy Value Units
HF -1361.0787835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7503 -0.2536 2.7056 2.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4394 -139.2620 -137.1939 -2.2513 -3.4285 -4.7387

JOB |

Energies

Energy Value Units
SCF Done: -1361.07878353 Eh

Energy Value Units
HF -1361.0787835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7503 -0.2536 2.7057 2.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4394 -139.2620 -137.1939 -2.2513 -3.4285 -4.7387

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1361.14117298 Eh

Energy Value Units
HF -1361.141173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7624 -0.2699 2.5984 2.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1809 -139.0015 -136.8636 -2.1592 -3.4248 -4.6157

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