GENERAL INFO

Title: flamprop-m_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/299566
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H13ClFNO3
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: -1458.38676435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9771 2.4477 1.7492 4.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3092 -126.8449 -120.8615 -9.0036 -11.8333 1.4837

JOB |

Energies

Energy Value Units
SCF Done: -1458.38676435 Eh
Zero-point correction 0.260470 Eh
Thermal correction to Energy 0.280005 Eh
Thermal correction to Enthalpy 0.280949 Eh
Thermal correction to Gibbs Free Energy 0.210491 Eh
Sum of electronic and zero-point Energies -1458.126294 Eh
Sum of electronic and thermal Energies -1458.106760 Eh
Sum of electronic and thermal Enthalpies -1458.105815 Eh
Sum of electronic and thermal Free Energies -1458.176273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9771 2.4477 1.7492 4.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3092 -126.8449 -120.8615 -9.0036 -11.8333 1.4837

JOB |

Energies

Energy Value Units
SCF Done: -1458.38676435 Eh

Energy Value Units
HF -1458.3867643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9771 2.4477 1.7492 4.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3092 -126.8449 -120.8615 -9.0036 -11.8333 1.4837

JOB |

Energies

Energy Value Units
SCF Done: -1458.38676435 Eh

Energy Value Units
HF -1458.3867643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9771 2.4477 1.7492 4.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3092 -126.8449 -120.8615 -9.0036 -11.8333 1.4837

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1458.45863570 Eh

Energy Value Units
HF -1458.4586357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0731 2.5011 1.7784 4.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2773 -126.9497 -120.6722 -9.1164 -11.2413 1.3539

Report data Creative Commons License
This HTML file Creative Commons License