GENERAL INFO

Title: 24-DB_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245002
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: -1533.44086530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8027 -1.0850 -1.0534 3.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8935 -105.0109 -96.0530 5.5866 1.1508 2.1536

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Energies

Energy Value Units
SCF Done: -1533.44086530 Eh
Zero-point correction 0.185330 Eh
Thermal correction to Energy 0.199918 Eh
Thermal correction to Enthalpy 0.200862 Eh
Thermal correction to Gibbs Free Energy 0.140266 Eh
Sum of electronic and zero-point Energies -1533.255535 Eh
Sum of electronic and thermal Energies -1533.240947 Eh
Sum of electronic and thermal Enthalpies -1533.240003 Eh
Sum of electronic and thermal Free Energies -1533.300600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8027 -1.0850 -1.0534 3.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8935 -105.0109 -96.0530 5.5866 1.1508 2.1536

JOB |

Energies

Energy Value Units
SCF Done: -1533.44086530 Eh

Energy Value Units
HF -1533.4408653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8027 -1.0850 -1.0534 3.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8935 -105.0109 -96.0530 5.5866 1.1508 2.1536

JOB |

Energies

Energy Value Units
SCF Done: -1533.44086530 Eh

Energy Value Units
HF -1533.4408653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8027 -1.0850 -1.0534 3.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8935 -105.0109 -96.0530 5.5866 1.1508 2.1536

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1533.49265884 Eh

Energy Value Units
HF -1533.4926588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8693 -0.9395 -1.0696 3.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0461 -104.8371 -95.6794 5.8574 1.2067 2.1526

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