GENERAL INFO

Title: vinclozolin_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397533
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H9Cl2NO3
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: -1663.83229328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4990 1.2375 -1.6854 4.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5589 -127.2651 -126.7957 3.4583 -4.6134 14.2218

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Energies

Energy Value Units
SCF Done: -1663.83229328 Eh
Zero-point correction 0.188907 Eh
Thermal correction to Energy 0.205247 Eh
Thermal correction to Enthalpy 0.206191 Eh
Thermal correction to Gibbs Free Energy 0.143440 Eh
Sum of electronic and zero-point Energies -1663.643386 Eh
Sum of electronic and thermal Energies -1663.627047 Eh
Sum of electronic and thermal Enthalpies -1663.626102 Eh
Sum of electronic and thermal Free Energies -1663.688853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4990 1.2375 -1.6854 4.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5589 -127.2651 -126.7957 3.4583 -4.6134 14.2218

JOB |

Energies

Energy Value Units
SCF Done: -1663.83229328 Eh

Energy Value Units
HF -1663.8322933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4990 1.2375 -1.6854 4.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5589 -127.2651 -126.7957 3.4583 -4.6134 14.2218

JOB |

Energies

Energy Value Units
SCF Done: -1663.83229328 Eh

Energy Value Units
HF -1663.8322933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4990 1.2375 -1.6854 4.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5589 -127.2651 -126.7957 3.4583 -4.6134 14.2218

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1663.89524660 Eh

Energy Value Units
HF -1663.8952466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5367 1.1592 -1.6205 4.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4250 -126.9064 -126.2169 3.1493 -4.4021 13.9441

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