GENERAL INFO

Title: tecloftalam_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402466
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H5Cl6NO3
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: -3578.56167047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0027 0.2259 3.8306 3.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7707 -177.0958 -178.5270 3.9830 -0.2555 -1.7284

JOB |

Energies

Energy Value Units
SCF Done: -3578.56167047 Eh
Zero-point correction 0.163671 Eh
Thermal correction to Energy 0.186107 Eh
Thermal correction to Enthalpy 0.187051 Eh
Thermal correction to Gibbs Free Energy 0.109355 Eh
Sum of electronic and zero-point Energies -3578.398000 Eh
Sum of electronic and thermal Energies -3578.375563 Eh
Sum of electronic and thermal Enthalpies -3578.374619 Eh
Sum of electronic and thermal Free Energies -3578.452316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0027 0.2259 3.8306 3.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7707 -177.0958 -178.5270 3.9830 -0.2555 -1.7283

JOB |

Energies

Energy Value Units
SCF Done: -3578.56167047 Eh

Energy Value Units
HF -3578.5616705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0027 0.2259 3.8306 3.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7707 -177.0958 -178.5270 3.9830 -0.2555 -1.7283

JOB |

Energies

Energy Value Units
SCF Done: -3578.56167047 Eh

Energy Value Units
HF -3578.5616705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0027 0.2259 3.8306 3.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7707 -177.0958 -178.5270 3.9830 -0.2555 -1.7283

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3578.65174132 Eh

Energy Value Units
HF -3578.6517413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0287 0.2708 3.6984 3.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7355 -176.7205 -177.7888 3.7789 0.1673 -1.7975

Report data Creative Commons License
This HTML file Creative Commons License