GENERAL INFO

Title: Spirodiclofen_CONF77_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347167
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2036.45477305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7643 10.6751 -3.6844 12.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4383 -193.0398 -172.0072 2.4278 2.3947 -6.0785

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Energies

Energy Value Units
SCF Done: -2036.45477305 Eh
Zero-point correction 0.411018 Eh
Thermal correction to Energy 0.437319 Eh
Thermal correction to Enthalpy 0.438263 Eh
Thermal correction to Gibbs Free Energy 0.353354 Eh
Sum of electronic and zero-point Energies -2036.043755 Eh
Sum of electronic and thermal Energies -2036.017454 Eh
Sum of electronic and thermal Enthalpies -2036.016510 Eh
Sum of electronic and thermal Free Energies -2036.101419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7643 10.6751 -3.6844 12.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4383 -193.0398 -172.0072 2.4278 2.3947 -6.0785

JOB |

Energies

Energy Value Units
SCF Done: -2036.45477305 Eh

Energy Value Units
HF -2036.4547731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7643 10.6751 -3.6844 12.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4384 -193.0398 -172.0072 2.4278 2.3947 -6.0785

JOB |

Energies

Energy Value Units
SCF Done: -2036.45477305 Eh

Energy Value Units
HF -2036.4547731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7643 10.6751 -3.6844 12.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4384 -193.0398 -172.0072 2.4278 2.3947 -6.0785

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2036.53914368 Eh

Energy Value Units
HF -2036.5391437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8512 10.5721 -3.7056 12.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2613 -192.1962 -171.7606 2.3652 2.3170 -5.9876

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