GENERAL INFO

Title: benzovindiflupyr_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250260
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H15Cl2F2N3O
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: -2054.90644271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0286 11.2586 -3.0088 11.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6995 -157.1619 -161.1840 15.7534 -3.2609 -3.7344

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Energies

Energy Value Units
SCF Done: -2054.90644271 Eh
Zero-point correction 0.304259 Eh
Thermal correction to Energy 0.327313 Eh
Thermal correction to Enthalpy 0.328257 Eh
Thermal correction to Gibbs Free Energy 0.248357 Eh
Sum of electronic and zero-point Energies -2054.602183 Eh
Sum of electronic and thermal Energies -2054.579130 Eh
Sum of electronic and thermal Enthalpies -2054.578185 Eh
Sum of electronic and thermal Free Energies -2054.658085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0286 11.2586 -3.0088 11.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6995 -157.1619 -161.1840 15.7534 -3.2609 -3.7344

JOB |

Energies

Energy Value Units
SCF Done: -2054.90644271 Eh

Energy Value Units
HF -2054.9064427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0286 11.2586 -3.0088 11.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6995 -157.1619 -161.1840 15.7534 -3.2609 -3.7344

JOB |

Energies

Energy Value Units
SCF Done: -2054.90644271 Eh

Energy Value Units
HF -2054.9064427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0286 11.2586 -3.0088 11.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6995 -157.1619 -161.1840 15.7534 -3.2609 -3.7344

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2054.99052676 Eh

Energy Value Units
HF -2054.9905268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0226 11.0233 -3.0342 11.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6946 -156.8338 -160.7573 15.6433 -3.5610 -3.4482

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