GENERAL INFO

Title: ofurace_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380927
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: -1284.09288567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3141 -3.4083 6.1341 8.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7396 -127.1504 -110.1002 4.2173 20.2011 -0.5828

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Energies

Energy Value Units
SCF Done: -1284.09288567 Eh
Zero-point correction 0.280481 Eh
Thermal correction to Energy 0.298466 Eh
Thermal correction to Enthalpy 0.299410 Eh
Thermal correction to Gibbs Free Energy 0.233868 Eh
Sum of electronic and zero-point Energies -1283.812404 Eh
Sum of electronic and thermal Energies -1283.794420 Eh
Sum of electronic and thermal Enthalpies -1283.793476 Eh
Sum of electronic and thermal Free Energies -1283.859018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3141 -3.4083 6.1341 8.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7396 -127.1504 -110.1002 4.2173 20.2011 -0.5828

JOB |

Energies

Energy Value Units
SCF Done: -1284.09288567 Eh

Energy Value Units
HF -1284.0928857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3141 -3.4083 6.1341 8.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7396 -127.1504 -110.1002 4.2173 20.2011 -0.5828

JOB |

Energies

Energy Value Units
SCF Done: -1284.09288567 Eh

Energy Value Units
HF -1284.0928857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3141 -3.4083 6.1341 8.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7396 -127.1504 -110.1002 4.2173 20.2011 -0.5828

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1284.15235090 Eh

Energy Value Units
HF -1284.1523509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2016 -3.3219 6.0203 8.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0434 -126.7085 -110.1261 3.9950 19.9373 -0.7013

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