GENERAL INFO

Title: prochloraz_CONF355_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432001
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H16Cl3N3O2
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: -2276.91372086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9818 5.2065 6.5044 9.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3411 -169.2631 -157.9464 19.8424 18.3989 -1.2389

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Energies

Energy Value Units
SCF Done: -2276.91372086 Eh
Zero-point correction 0.296169 Eh
Thermal correction to Energy 0.318629 Eh
Thermal correction to Enthalpy 0.319573 Eh
Thermal correction to Gibbs Free Energy 0.240547 Eh
Sum of electronic and zero-point Energies -2276.617552 Eh
Sum of electronic and thermal Energies -2276.595092 Eh
Sum of electronic and thermal Enthalpies -2276.594147 Eh
Sum of electronic and thermal Free Energies -2276.673174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9818 5.2065 6.5044 9.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3411 -169.2631 -157.9464 19.8424 18.3989 -1.2389

JOB |

Energies

Energy Value Units
SCF Done: -2276.91372086 Eh

Energy Value Units
HF -2276.9137209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9818 5.2065 6.5044 9.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3411 -169.2631 -157.9464 19.8424 18.3989 -1.2389

JOB |

Energies

Energy Value Units
SCF Done: -2276.91372086 Eh

Energy Value Units
HF -2276.9137209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9818 5.2065 6.5044 9.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3411 -169.2631 -157.9464 19.8424 18.3989 -1.2389

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2276.99107434 Eh

Energy Value Units
HF -2276.9910743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8159 5.0907 6.3711 9.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8722 -168.7704 -157.4568 19.4441 18.2027 -1.0432

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