GENERAL INFO

Title: mandipropamid_CONF78_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399568
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C23H22ClNO4
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: -1705.83504379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2976 1.2090 -5.1182 6.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6304 -167.9625 -165.2594 2.1300 -0.0299 -10.1117

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Energies

Energy Value Units
SCF Done: -1705.83504379 Eh
Zero-point correction 0.399565 Eh
Thermal correction to Energy 0.428070 Eh
Thermal correction to Enthalpy 0.429014 Eh
Thermal correction to Gibbs Free Energy 0.338174 Eh
Sum of electronic and zero-point Energies -1705.435479 Eh
Sum of electronic and thermal Energies -1705.406974 Eh
Sum of electronic and thermal Enthalpies -1705.406029 Eh
Sum of electronic and thermal Free Energies -1705.496870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2976 1.2090 -5.1182 6.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6304 -167.9625 -165.2594 2.1300 -0.0299 -10.1117

JOB |

Energies

Energy Value Units
SCF Done: -1705.83504379 Eh

Energy Value Units
HF -1705.8350438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2976 1.2090 -5.1182 6.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6304 -167.9625 -165.2594 2.1300 -0.0299 -10.1117

JOB |

Energies

Energy Value Units
SCF Done: -1705.83504379 Eh

Energy Value Units
HF -1705.8350438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2976 1.2090 -5.1182 6.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6304 -167.9625 -165.2594 2.1300 -0.0299 -10.1117

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1705.92549479 Eh

Energy Value Units
HF -1705.9254948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1931 1.1976 -4.9942 6.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2058 -167.9994 -165.3330 1.9961 0.7240 -9.9413

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