GENERAL INFO

Title: indanofan_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369461
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: -1458.57541277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6333 -0.5042 -2.7479 3.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6757 -125.3622 -159.7464 -10.5664 0.2569 3.6549

JOB |

Energies

Energy Value Units
SCF Done: -1458.57541277 Eh
Zero-point correction 0.320073 Eh
Thermal correction to Energy 0.340833 Eh
Thermal correction to Enthalpy 0.341777 Eh
Thermal correction to Gibbs Free Energy 0.269968 Eh
Sum of electronic and zero-point Energies -1458.255340 Eh
Sum of electronic and thermal Energies -1458.234580 Eh
Sum of electronic and thermal Enthalpies -1458.233636 Eh
Sum of electronic and thermal Free Energies -1458.305445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6333 -0.5042 -2.7479 3.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6757 -125.3622 -159.7464 -10.5663 0.2569 3.6549

JOB |

Energies

Energy Value Units
SCF Done: -1458.57541277 Eh

Energy Value Units
HF -1458.5754128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6333 -0.5042 -2.7479 3.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6757 -125.3622 -159.7464 -10.5663 0.2569 3.6549

JOB |

Energies

Energy Value Units
SCF Done: -1458.57541277 Eh

Energy Value Units
HF -1458.5754128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6333 -0.5042 -2.7479 3.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6757 -125.3622 -159.7464 -10.5664 0.2569 3.6549

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1458.64693023 Eh

Energy Value Units
HF -1458.6469302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6419 -0.4514 -2.6499 3.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5494 -125.3511 -159.2701 -10.3156 0.2416 3.5436

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