GENERAL INFO

Title: dimethomorph_Z_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399624
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H22ClNO4
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

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Energies

Energy Value Units
SCF Done: -1629.71547563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1704 2.3830 3.2205 4.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4250 -169.8897 -169.0249 -5.3712 11.7735 -19.6243

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Energies

Energy Value Units
SCF Done: -1629.71547563 Eh
Zero-point correction 0.394485 Eh
Thermal correction to Energy 0.419437 Eh
Thermal correction to Enthalpy 0.420381 Eh
Thermal correction to Gibbs Free Energy 0.336844 Eh
Sum of electronic and zero-point Energies -1629.320990 Eh
Sum of electronic and thermal Energies -1629.296038 Eh
Sum of electronic and thermal Enthalpies -1629.295094 Eh
Sum of electronic and thermal Free Energies -1629.378631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1704 2.3830 3.2205 4.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4250 -169.8897 -169.0249 -5.3712 11.7735 -19.6243

JOB |

Energies

Energy Value Units
SCF Done: -1629.71547563 Eh

Energy Value Units
HF -1629.7154756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1704 2.3830 3.2205 4.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4250 -169.8897 -169.0249 -5.3712 11.7735 -19.6243

JOB |

Energies

Energy Value Units
SCF Done: -1629.71547563 Eh

Energy Value Units
HF -1629.7154756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1704 2.3830 3.2205 4.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4250 -169.8897 -169.0249 -5.3712 11.7735 -19.6243

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1629.80082187 Eh

Energy Value Units
HF -1629.8008219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2854 2.5558 3.2987 4.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1481 -168.8325 -168.7453 -5.5821 10.7182 -19.1799

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