GENERAL INFO

Title: oxadiargyl_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286428
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

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Energies

Energy Value Units
SCF Done: -1835.86818441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0033 1.4981 4.3199 5.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9425 -136.7290 -147.6276 6.6120 -2.9505 9.5627

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Energies

Energy Value Units
SCF Done: -1835.86818441 Eh
Zero-point correction 0.265554 Eh
Thermal correction to Energy 0.287189 Eh
Thermal correction to Enthalpy 0.288134 Eh
Thermal correction to Gibbs Free Energy 0.211575 Eh
Sum of electronic and zero-point Energies -1835.602631 Eh
Sum of electronic and thermal Energies -1835.580995 Eh
Sum of electronic and thermal Enthalpies -1835.580051 Eh
Sum of electronic and thermal Free Energies -1835.656609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0033 1.4981 4.3199 5.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9425 -136.7290 -147.6276 6.6120 -2.9505 9.5627

JOB |

Energies

Energy Value Units
SCF Done: -1835.86818441 Eh

Energy Value Units
HF -1835.8681844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0033 1.4981 4.3199 5.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9425 -136.7290 -147.6276 6.6120 -2.9505 9.5627

JOB |

Energies

Energy Value Units
SCF Done: -1835.86818441 Eh

Energy Value Units
HF -1835.8681844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0033 1.4981 4.3199 5.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9425 -136.7290 -147.6276 6.6120 -2.9505 9.5627

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1835.94356527 Eh

Energy Value Units
HF -1835.9435653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9644 1.5035 4.3078 5.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9884 -136.7382 -147.0632 6.4868 -2.7196 9.3903

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