GENERAL INFO

Title: Dicofol_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352350
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2915.43897506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9109 0.1452 -0.7670 2.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1031 -161.2447 -142.8265 -2.4385 -2.8781 -0.4177

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Energies

Energy Value Units
SCF Done: -2915.43897506 Eh
Zero-point correction 0.193156 Eh
Thermal correction to Energy 0.211687 Eh
Thermal correction to Enthalpy 0.212632 Eh
Thermal correction to Gibbs Free Energy 0.144843 Eh
Sum of electronic and zero-point Energies -2915.245819 Eh
Sum of electronic and thermal Energies -2915.227288 Eh
Sum of electronic and thermal Enthalpies -2915.226344 Eh
Sum of electronic and thermal Free Energies -2915.294132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9109 0.1452 -0.7670 2.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1031 -161.2447 -142.8265 -2.4385 -2.8781 -0.4177

JOB |

Energies

Energy Value Units
SCF Done: -2915.43897506 Eh

Energy Value Units
HF -2915.4389751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9109 0.1452 -0.7670 2.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1031 -161.2447 -142.8265 -2.4385 -2.8781 -0.4177

JOB |

Energies

Energy Value Units
SCF Done: -2915.43897506 Eh

Energy Value Units
HF -2915.4389751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9109 0.1452 -0.7670 2.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1031 -161.2447 -142.8265 -2.4385 -2.8781 -0.4177

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2915.50431550 Eh

Energy Value Units
HF -2915.5043155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8162 0.2781 -0.8140 2.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9665 -160.5516 -142.2485 -2.3778 -2.8036 -0.4210

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