GENERAL INFO

Title: oxadiargyl_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365333
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H14Cl2N2O3
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: -1835.86771194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4209 6.1712 -2.7964 7.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6164 -133.0910 -155.5995 -2.7514 10.5302 9.1290

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Energies

Energy Value Units
SCF Done: -1835.86771194 Eh
Zero-point correction 0.265481 Eh
Thermal correction to Energy 0.287158 Eh
Thermal correction to Enthalpy 0.288103 Eh
Thermal correction to Gibbs Free Energy 0.212283 Eh
Sum of electronic and zero-point Energies -1835.602231 Eh
Sum of electronic and thermal Energies -1835.580553 Eh
Sum of electronic and thermal Enthalpies -1835.579609 Eh
Sum of electronic and thermal Free Energies -1835.655429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4209 6.1712 -2.7964 7.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6164 -133.0910 -155.5995 -2.7514 10.5302 9.1290

JOB |

Energies

Energy Value Units
SCF Done: -1835.86771194 Eh

Energy Value Units
HF -1835.8677119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4209 6.1712 -2.7964 7.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6164 -133.0910 -155.5995 -2.7514 10.5302 9.1290

JOB |

Energies

Energy Value Units
SCF Done: -1835.86771194 Eh

Energy Value Units
HF -1835.8677119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4209 6.1712 -2.7964 7.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6164 -133.0910 -155.5995 -2.7514 10.5302 9.1290

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1835.94334449 Eh

Energy Value Units
HF -1835.9433445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3941 6.1270 -2.7672 7.1365

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6371 -133.3034 -154.9431 -2.7325 10.3186 8.9377

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