GENERAL INFO

Title: metconazole_trans_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432117
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: -1361.07459047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7673 -2.2066 3.8939 5.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1619 -150.7866 -136.6280 1.5880 -10.3813 -10.7919

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Energies

Energy Value Units
SCF Done: -1361.07459047 Eh
Zero-point correction 0.369502 Eh
Thermal correction to Energy 0.389550 Eh
Thermal correction to Enthalpy 0.390494 Eh
Thermal correction to Gibbs Free Energy 0.319685 Eh
Sum of electronic and zero-point Energies -1360.705088 Eh
Sum of electronic and thermal Energies -1360.685041 Eh
Sum of electronic and thermal Enthalpies -1360.684096 Eh
Sum of electronic and thermal Free Energies -1360.754905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7673 -2.2066 3.8939 5.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1619 -150.7866 -136.6280 1.5880 -10.3813 -10.7919

JOB |

Energies

Energy Value Units
SCF Done: -1361.07459047 Eh

Energy Value Units
HF -1361.0745905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7673 -2.2066 3.8939 5.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1619 -150.7866 -136.6280 1.5880 -10.3813 -10.7919

JOB |

Energies

Energy Value Units
SCF Done: -1361.07459047 Eh

Energy Value Units
HF -1361.0745905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7673 -2.2066 3.8939 5.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1619 -150.7866 -136.6280 1.5880 -10.3813 -10.7919

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1361.13681335 Eh

Energy Value Units
HF -1361.1368134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8128 -2.1765 3.8068 5.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9429 -150.3326 -136.2995 1.6085 -10.0042 -10.4490

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