GENERAL INFO

Title: 24-DB_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378200
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

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Energies

Energy Value Units
SCF Done: -1533.43938241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8551 -2.4869 -2.7940 6.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9089 -99.3189 -107.1720 5.0989 6.4204 -0.3023

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Energies

Energy Value Units
SCF Done: -1533.43938241 Eh
Zero-point correction 0.184945 Eh
Thermal correction to Energy 0.199743 Eh
Thermal correction to Enthalpy 0.200688 Eh
Thermal correction to Gibbs Free Energy 0.139163 Eh
Sum of electronic and zero-point Energies -1533.254437 Eh
Sum of electronic and thermal Energies -1533.239639 Eh
Sum of electronic and thermal Enthalpies -1533.238695 Eh
Sum of electronic and thermal Free Energies -1533.300220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8551 -2.4869 -2.7940 6.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9089 -99.3189 -107.1720 5.0989 6.4204 -0.3023

JOB |

Energies

Energy Value Units
SCF Done: -1533.43938241 Eh

Energy Value Units
HF -1533.4393824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8551 -2.4869 -2.7940 6.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9089 -99.3189 -107.1720 5.0989 6.4204 -0.3023

JOB |

Energies

Energy Value Units
SCF Done: -1533.43938241 Eh

Energy Value Units
HF -1533.4393824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8551 -2.4869 -2.7940 6.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9089 -99.3189 -107.1720 5.0989 6.4204 -0.3023

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1533.49136748 Eh

Energy Value Units
HF -1533.4913675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9193 -2.3611 -2.8354 6.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9977 -99.2131 -106.6416 5.0071 6.7515 -0.2483

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