GENERAL INFO

Title: mandipropamid_CONF152_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399572
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

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Energies

Energy Value Units
SCF Done: -1705.83599686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7273 -1.8502 4.6543 5.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3672 -170.0750 -165.7012 -11.0435 -2.3762 -9.1160

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Energies

Energy Value Units
SCF Done: -1705.83599686 Eh
Zero-point correction 0.399967 Eh
Thermal correction to Energy 0.428316 Eh
Thermal correction to Enthalpy 0.429260 Eh
Thermal correction to Gibbs Free Energy 0.338019 Eh
Sum of electronic and zero-point Energies -1705.436030 Eh
Sum of electronic and thermal Energies -1705.407681 Eh
Sum of electronic and thermal Enthalpies -1705.406737 Eh
Sum of electronic and thermal Free Energies -1705.497978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7273 -1.8502 4.6543 5.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3672 -170.0750 -165.7012 -11.0435 -2.3762 -9.1160

JOB |

Energies

Energy Value Units
SCF Done: -1705.83599686 Eh

Energy Value Units
HF -1705.8359969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7273 -1.8502 4.6543 5.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3672 -170.0750 -165.7012 -11.0435 -2.3762 -9.1160

JOB |

Energies

Energy Value Units
SCF Done: -1705.83599686 Eh

Energy Value Units
HF -1705.8359969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7273 -1.8502 4.6543 5.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3672 -170.0750 -165.7012 -11.0435 -2.3762 -9.1160

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1705.92608350 Eh

Energy Value Units
HF -1705.9260835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5476 -1.8125 4.6360 5.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4044 -170.1101 -165.9178 -10.6275 -2.6760 -8.9664

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