GENERAL INFO

Title: dimethomorph_Z_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399625
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

JOB |

Energies

Energy Value Units
SCF Done: -1629.71605950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7839 1.7999 -4.3785 4.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2099 -158.0858 -168.0293 2.3654 4.3387 2.9176

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Energies

Energy Value Units
SCF Done: -1629.71605950 Eh
Zero-point correction 0.394429 Eh
Thermal correction to Energy 0.419361 Eh
Thermal correction to Enthalpy 0.420305 Eh
Thermal correction to Gibbs Free Energy 0.337318 Eh
Sum of electronic and zero-point Energies -1629.321631 Eh
Sum of electronic and thermal Energies -1629.296699 Eh
Sum of electronic and thermal Enthalpies -1629.295755 Eh
Sum of electronic and thermal Free Energies -1629.378742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7839 1.7999 -4.3785 4.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2099 -158.0858 -168.0293 2.3654 4.3387 2.9176

JOB |

Energies

Energy Value Units
SCF Done: -1629.71605950 Eh

Energy Value Units
HF -1629.7160595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7839 1.7999 -4.3785 4.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2099 -158.0858 -168.0293 2.3654 4.3387 2.9176

JOB |

Energies

Energy Value Units
SCF Done: -1629.71605950 Eh

Energy Value Units
HF -1629.7160595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7839 1.7999 -4.3785 4.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2099 -158.0858 -168.0293 2.3654 4.3387 2.9176

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1629.80141207 Eh

Energy Value Units
HF -1629.8014121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0140 1.9118 -4.3244 4.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1577 -157.6365 -167.8258 2.8744 3.8372 3.4546

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