GENERAL INFO

Title: mandipropamid_CONF69_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399570
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: -1705.83556614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6118 -2.9682 -3.0722 6.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3495 -169.7277 -168.1558 2.9997 -2.8051 7.7431

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Energies

Energy Value Units
SCF Done: -1705.83556614 Eh
Zero-point correction 0.399994 Eh
Thermal correction to Energy 0.427298 Eh
Thermal correction to Enthalpy 0.428242 Eh
Thermal correction to Gibbs Free Energy 0.341984 Eh
Sum of electronic and zero-point Energies -1705.435573 Eh
Sum of electronic and thermal Energies -1705.408268 Eh
Sum of electronic and thermal Enthalpies -1705.407324 Eh
Sum of electronic and thermal Free Energies -1705.493582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6118 -2.9681 -3.0722 6.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3495 -169.7277 -168.1558 2.9997 -2.8051 7.7431

JOB |

Energies

Energy Value Units
SCF Done: -1705.83556614 Eh

Energy Value Units
HF -1705.8355661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6118 -2.9682 -3.0722 6.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3495 -169.7277 -168.1558 2.9997 -2.8051 7.7431

JOB |

Energies

Energy Value Units
SCF Done: -1705.83556614 Eh

Energy Value Units
HF -1705.8355661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6118 -2.9682 -3.0722 6.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3495 -169.7277 -168.1558 2.9997 -2.8051 7.7431

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1705.92622047 Eh

Energy Value Units
HF -1705.9262205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3669 -2.8532 -3.0402 6.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2781 -169.6375 -168.2117 3.0594 -3.2847 7.3239

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