GENERAL INFO

Title: bifenox_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365483
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H9Cl2NO5
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: -1890.44348390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6277 -0.3904 -4.9449 6.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4743 -127.6476 -138.2462 -4.4616 2.5996 -5.5153

JOB |

Energies

Energy Value Units
SCF Done: -1890.44348390 Eh
Zero-point correction 0.209606 Eh
Thermal correction to Energy 0.229213 Eh
Thermal correction to Enthalpy 0.230157 Eh
Thermal correction to Gibbs Free Energy 0.158226 Eh
Sum of electronic and zero-point Energies -1890.233878 Eh
Sum of electronic and thermal Energies -1890.214271 Eh
Sum of electronic and thermal Enthalpies -1890.213327 Eh
Sum of electronic and thermal Free Energies -1890.285258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6277 -0.3904 -4.9449 6.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4743 -127.6476 -138.2462 -4.4616 2.5996 -5.5153

JOB |

Energies

Energy Value Units
SCF Done: -1890.44348390 Eh

Energy Value Units
HF -1890.4434839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6277 -0.3904 -4.9449 6.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4743 -127.6476 -138.2462 -4.4616 2.5996 -5.5153

JOB |

Energies

Energy Value Units
SCF Done: -1890.44348390 Eh

Energy Value Units
HF -1890.4434839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6277 -0.3904 -4.9449 6.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4743 -127.6476 -138.2462 -4.4616 2.5996 -5.5153

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1890.52334283 Eh

Energy Value Units
HF -1890.5233428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5352 -0.5278 -4.9646 6.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2573 -127.3700 -137.6900 -4.7445 2.6498 -5.3781

Report data Creative Commons License
This HTML file Creative Commons License