GENERAL INFO

Title: tecloftalam_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402465
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H5Cl6NO3
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: -3578.55944493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8215 1.2033 -3.3713 4.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8241 -174.4450 -186.5579 -21.6955 -7.3046 -7.6481

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Energies

Energy Value Units
SCF Done: -3578.55944493 Eh
Zero-point correction 0.163841 Eh
Thermal correction to Energy 0.186375 Eh
Thermal correction to Enthalpy 0.187319 Eh
Thermal correction to Gibbs Free Energy 0.108308 Eh
Sum of electronic and zero-point Energies -3578.395604 Eh
Sum of electronic and thermal Energies -3578.373070 Eh
Sum of electronic and thermal Enthalpies -3578.372126 Eh
Sum of electronic and thermal Free Energies -3578.451137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8215 1.2033 -3.3713 4.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8241 -174.4450 -186.5579 -21.6955 -7.3046 -7.6481

JOB |

Energies

Energy Value Units
SCF Done: -3578.55944493 Eh

Energy Value Units
HF -3578.5594449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8215 1.2033 -3.3713 4.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8241 -174.4450 -186.5579 -21.6955 -7.3046 -7.6481

JOB |

Energies

Energy Value Units
SCF Done: -3578.55944493 Eh

Energy Value Units
HF -3578.5594449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8215 1.2033 -3.3713 4.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8241 -174.4450 -186.5579 -21.6955 -7.3046 -7.6481

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3578.64978600 Eh

Energy Value Units
HF -3578.649786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8165 1.1147 -3.3492 4.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4670 -174.1672 -185.4504 -21.4213 -7.0373 -7.7434

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