GENERAL INFO

Title: fenaminstrobin_CONF85_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233788
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H21Cl2N3O3
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: -2123.54699050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1731 4.0415 -2.9695 6.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6738 -176.9230 -188.0401 -3.0685 -19.2580 -1.0290

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Energies

Energy Value Units
SCF Done: -2123.54699050 Eh
Zero-point correction 0.384921 Eh
Thermal correction to Energy 0.414059 Eh
Thermal correction to Enthalpy 0.415003 Eh
Thermal correction to Gibbs Free Energy 0.321386 Eh
Sum of electronic and zero-point Energies -2123.162069 Eh
Sum of electronic and thermal Energies -2123.132931 Eh
Sum of electronic and thermal Enthalpies -2123.131987 Eh
Sum of electronic and thermal Free Energies -2123.225605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1731 4.0415 -2.9695 6.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6738 -176.9230 -188.0401 -3.0685 -19.2580 -1.0290

JOB |

Energies

Energy Value Units
SCF Done: -2123.54699050 Eh

Energy Value Units
HF -2123.5469905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1731 4.0415 -2.9695 6.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6738 -176.9230 -188.0401 -3.0685 -19.2580 -1.0290

JOB |

Energies

Energy Value Units
SCF Done: -2123.54699050 Eh

Energy Value Units
HF -2123.5469905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1731 4.0415 -2.9695 6.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6738 -176.9230 -188.0401 -3.0685 -19.2580 -1.0290

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2123.63876174 Eh

Energy Value Units
HF -2123.6387617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0947 3.9790 -3.0428 6.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6954 -176.9617 -187.4035 -2.9530 -19.0457 -0.8692

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