GENERAL INFO

Title: 24-DB_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378201
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl2O3
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: -1533.44042428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1046 -3.1899 1.7377 3.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6073 -93.1453 -105.9437 4.4827 11.4404 -0.3638

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Energies

Energy Value Units
SCF Done: -1533.44042428 Eh
Zero-point correction 0.185043 Eh
Thermal correction to Energy 0.199799 Eh
Thermal correction to Enthalpy 0.200743 Eh
Thermal correction to Gibbs Free Energy 0.139664 Eh
Sum of electronic and zero-point Energies -1533.255382 Eh
Sum of electronic and thermal Energies -1533.240625 Eh
Sum of electronic and thermal Enthalpies -1533.239681 Eh
Sum of electronic and thermal Free Energies -1533.300760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1046 -3.1899 1.7377 3.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6073 -93.1453 -105.9437 4.4827 11.4404 -0.3638

JOB |

Energies

Energy Value Units
SCF Done: -1533.44042428 Eh

Energy Value Units
HF -1533.4404243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1046 -3.1899 1.7377 3.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6073 -93.1453 -105.9437 4.4827 11.4404 -0.3638

JOB |

Energies

Energy Value Units
SCF Done: -1533.44042428 Eh

Energy Value Units
HF -1533.4404243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1046 -3.1899 1.7377 3.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6073 -93.1453 -105.9437 4.4827 11.4404 -0.3638

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1533.49233291 Eh

Energy Value Units
HF -1533.4923329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1456 -3.1028 1.7441 3.7392

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2140 -93.1983 -105.2952 4.5170 11.5443 -0.2835

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