GENERAL INFO

Title: Dicofol_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352349
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: -2915.43672025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6003 0.2227 -0.6431 1.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1067 -160.7100 -141.9372 -2.0815 11.0544 -0.1610

JOB |

Energies

Energy Value Units
SCF Done: -2915.43672025 Eh
Zero-point correction 0.193505 Eh
Thermal correction to Energy 0.211937 Eh
Thermal correction to Enthalpy 0.212881 Eh
Thermal correction to Gibbs Free Energy 0.145264 Eh
Sum of electronic and zero-point Energies -2915.243215 Eh
Sum of electronic and thermal Energies -2915.224783 Eh
Sum of electronic and thermal Enthalpies -2915.223839 Eh
Sum of electronic and thermal Free Energies -2915.291457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6003 0.2227 -0.6431 1.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1067 -160.7100 -141.9372 -2.0815 11.0544 -0.1610

JOB |

Energies

Energy Value Units
SCF Done: -2915.43672025 Eh

Energy Value Units
HF -2915.4367202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6003 0.2227 -0.6431 1.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1067 -160.7100 -141.9372 -2.0815 11.0544 -0.1610

JOB |

Energies

Energy Value Units
SCF Done: -2915.43672025 Eh

Energy Value Units
HF -2915.4367202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6003 0.2227 -0.6431 1.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1067 -160.7100 -141.9372 -2.0815 11.0544 -0.1610

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2915.50220520 Eh

Energy Value Units
HF -2915.5022052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5576 0.3697 -0.6775 1.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9139 -159.9624 -141.4300 -2.0939 10.6273 -0.1491

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