GENERAL INFO

Title: Dicofol_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352352
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H9Cl5O
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: -2915.44824273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4677 0.3208 -0.6350 1.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7636 -160.4510 -142.0418 -1.9062 10.1871 -0.3101

JOB |

Energies

Energy Value Units
SCF Done: -2915.44824273 Eh
Zero-point correction 0.193502 Eh
Thermal correction to Energy 0.211927 Eh
Thermal correction to Enthalpy 0.212871 Eh
Thermal correction to Gibbs Free Energy 0.145200 Eh
Sum of electronic and zero-point Energies -2915.254741 Eh
Sum of electronic and thermal Energies -2915.236316 Eh
Sum of electronic and thermal Enthalpies -2915.235371 Eh
Sum of electronic and thermal Free Energies -2915.303042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4677 0.3208 -0.6350 1.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7636 -160.4510 -142.0418 -1.9062 10.1871 -0.3101

JOB |

Energies

Energy Value Units
SCF Done: -2915.44824273 Eh

Energy Value Units
HF -2915.4482427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4677 0.3208 -0.6350 1.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7636 -160.4509 -142.0418 -1.9062 10.1871 -0.3101

JOB |

Energies

Energy Value Units
SCF Done: -2915.44824273 Eh

Energy Value Units
HF -2915.4482427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4677 0.3208 -0.6350 1.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7636 -160.4509 -142.0418 -1.9062 10.1871 -0.3101

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2915.51404110 Eh

Energy Value Units
HF -2915.5140411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4255 0.4648 -0.6625 1.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5217 -159.6835 -141.5625 -1.9307 9.7335 -0.2797

Report data Creative Commons License
This HTML file Creative Commons License