GENERAL INFO

Title: flamprop-m_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379801
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1458.38110565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1712 -2.3401 -4.9366 5.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7073 -136.3619 -120.4271 -27.0036 4.5308 6.9874

JOB |

Energies

Energy Value Units
SCF Done: -1458.38110565 Eh
Zero-point correction 0.260389 Eh
Thermal correction to Energy 0.279948 Eh
Thermal correction to Enthalpy 0.280892 Eh
Thermal correction to Gibbs Free Energy 0.209896 Eh
Sum of electronic and zero-point Energies -1458.120717 Eh
Sum of electronic and thermal Energies -1458.101157 Eh
Sum of electronic and thermal Enthalpies -1458.100213 Eh
Sum of electronic and thermal Free Energies -1458.171209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1712 -2.3401 -4.9366 5.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7073 -136.3619 -120.4271 -27.0036 4.5308 6.9875

JOB |

Energies

Energy Value Units
SCF Done: -1458.38110565 Eh

Energy Value Units
HF -1458.3811056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1712 -2.3401 -4.9366 5.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7073 -136.3619 -120.4271 -27.0035 4.5308 6.9874

JOB |

Energies

Energy Value Units
SCF Done: -1458.38110565 Eh

Energy Value Units
HF -1458.3811056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1712 -2.3401 -4.9366 5.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7073 -136.3619 -120.4271 -27.0035 4.5308 6.9874

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1458.45256391 Eh

Energy Value Units
HF -1458.4525639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2044 -2.3634 -4.9900 5.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7277 -135.6945 -120.5516 -26.4437 4.2599 6.9659

Report data Creative Commons License
This HTML file Creative Commons License