GENERAL INFO

Title: ofurace_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380925
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClNO3
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: -1284.09152911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5374 0.1054 5.3475 7.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7702 -132.4307 -108.4113 11.4984 16.5145 -0.2846

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Energies

Energy Value Units
SCF Done: -1284.09152911 Eh
Zero-point correction 0.280771 Eh
Thermal correction to Energy 0.298839 Eh
Thermal correction to Enthalpy 0.299783 Eh
Thermal correction to Gibbs Free Energy 0.233770 Eh
Sum of electronic and zero-point Energies -1283.810758 Eh
Sum of electronic and thermal Energies -1283.792691 Eh
Sum of electronic and thermal Enthalpies -1283.791746 Eh
Sum of electronic and thermal Free Energies -1283.857759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5374 0.1054 5.3475 7.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7702 -132.4307 -108.4113 11.4984 16.5145 -0.2846

JOB |

Energies

Energy Value Units
SCF Done: -1284.09152911 Eh

Energy Value Units
HF -1284.0915291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5374 0.1054 5.3475 7.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7701 -132.4307 -108.4113 11.4984 16.5145 -0.2846

JOB |

Energies

Energy Value Units
SCF Done: -1284.09152911 Eh

Energy Value Units
HF -1284.0915291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5374 0.1054 5.3475 7.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7701 -132.4307 -108.4113 11.4984 16.5145 -0.2846

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1284.15096549 Eh

Energy Value Units
HF -1284.1509655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4155 0.1386 5.2393 6.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1476 -131.8936 -108.3986 11.1128 16.2965 -0.4802

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