GENERAL INFO

Title: indanofan_CONF35_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369458
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H17ClO3
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: -1458.57431657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5281 2.2849 -1.6605 3.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2197 -118.8857 -156.1799 3.7329 -16.4094 -10.1022

JOB |

Energies

Energy Value Units
SCF Done: -1458.57431657 Eh
Zero-point correction 0.320096 Eh
Thermal correction to Energy 0.340841 Eh
Thermal correction to Enthalpy 0.341785 Eh
Thermal correction to Gibbs Free Energy 0.270034 Eh
Sum of electronic and zero-point Energies -1458.254221 Eh
Sum of electronic and thermal Energies -1458.233476 Eh
Sum of electronic and thermal Enthalpies -1458.232532 Eh
Sum of electronic and thermal Free Energies -1458.304283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5281 2.2849 -1.6605 3.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2197 -118.8857 -156.1799 3.7329 -16.4094 -10.1022

JOB |

Energies

Energy Value Units
SCF Done: -1458.57431657 Eh

Energy Value Units
HF -1458.5743166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5281 2.2849 -1.6605 3.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2197 -118.8857 -156.1799 3.7329 -16.4094 -10.1022

JOB |

Energies

Energy Value Units
SCF Done: -1458.57431657 Eh

Energy Value Units
HF -1458.5743166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5281 2.2849 -1.6605 3.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2197 -118.8857 -156.1799 3.7329 -16.4094 -10.1022

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1458.64588229 Eh

Energy Value Units
HF -1458.6458823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4862 2.3087 -1.7129 3.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8241 -118.9739 -155.7485 3.5749 -16.1949 -9.8909

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