GENERAL INFO

Title: oxadiargyl_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365335
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: -1835.86844430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7609 2.9640 -3.1533 5.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6749 -131.1305 -155.4445 4.0588 11.6157 -3.1877

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Energies

Energy Value Units
SCF Done: -1835.86844431 Eh
Zero-point correction 0.265488 Eh
Thermal correction to Energy 0.287111 Eh
Thermal correction to Enthalpy 0.288055 Eh
Thermal correction to Gibbs Free Energy 0.212458 Eh
Sum of electronic and zero-point Energies -1835.602956 Eh
Sum of electronic and thermal Energies -1835.581334 Eh
Sum of electronic and thermal Enthalpies -1835.580389 Eh
Sum of electronic and thermal Free Energies -1835.655986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7609 2.9640 -3.1533 5.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6749 -131.1305 -155.4445 4.0588 11.6157 -3.1877

JOB |

Energies

Energy Value Units
SCF Done: -1835.86844430 Eh

Energy Value Units
HF -1835.8684443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7609 2.9640 -3.1533 5.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6749 -131.1305 -155.4445 4.0588 11.6157 -3.1877

JOB |

Energies

Energy Value Units
SCF Done: -1835.86844431 Eh

Energy Value Units
HF -1835.8684443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7609 2.9640 -3.1533 5.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6749 -131.1305 -155.4445 4.0588 11.6157 -3.1877

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1835.94384424 Eh

Energy Value Units
HF -1835.9438442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7173 2.9658 -3.1122 5.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6590 -131.1765 -154.8277 4.0732 11.4271 -3.1997

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