GENERAL INFO

Title: Spirodiclofen_CONF59_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347174
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H24Cl2O4
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: -2036.46572710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2442 9.5146 -3.8643 10.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6359 -191.4512 -172.9195 4.7825 0.0612 -2.8932

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Energies

Energy Value Units
SCF Done: -2036.46572710 Eh
Zero-point correction 0.411603 Eh
Thermal correction to Energy 0.437771 Eh
Thermal correction to Enthalpy 0.438715 Eh
Thermal correction to Gibbs Free Energy 0.354277 Eh
Sum of electronic and zero-point Energies -2036.054124 Eh
Sum of electronic and thermal Energies -2036.027956 Eh
Sum of electronic and thermal Enthalpies -2036.027012 Eh
Sum of electronic and thermal Free Energies -2036.111451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2442 9.5146 -3.8643 10.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6359 -191.4512 -172.9195 4.7826 0.0612 -2.8932

JOB |

Energies

Energy Value Units
SCF Done: -2036.46572710 Eh

Energy Value Units
HF -2036.4657271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2442 9.5146 -3.8643 10.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6359 -191.4512 -172.9195 4.7825 0.0612 -2.8932

JOB |

Energies

Energy Value Units
SCF Done: -2036.46572710 Eh

Energy Value Units
HF -2036.4657271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2442 9.5146 -3.8643 10.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6359 -191.4512 -172.9195 4.7825 0.0612 -2.8932

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2036.55044852 Eh

Energy Value Units
HF -2036.5504485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3062 9.4089 -3.8735 10.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3340 -190.6308 -172.6457 4.6429 0.0127 -2.8828

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