GENERAL INFO

Title: flamprop-m_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/299567
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

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Energies

Energy Value Units
SCF Done: -1458.38691919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4581 -0.9024 -2.8427 4.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4517 -126.8862 -115.6436 12.8322 -1.8210 6.7136

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Energies

Energy Value Units
SCF Done: -1458.38691919 Eh
Zero-point correction 0.260261 Eh
Thermal correction to Energy 0.279828 Eh
Thermal correction to Enthalpy 0.280773 Eh
Thermal correction to Gibbs Free Energy 0.210287 Eh
Sum of electronic and zero-point Energies -1458.126658 Eh
Sum of electronic and thermal Energies -1458.107091 Eh
Sum of electronic and thermal Enthalpies -1458.106147 Eh
Sum of electronic and thermal Free Energies -1458.176632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4581 -0.9024 -2.8427 4.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4517 -126.8862 -115.6436 12.8322 -1.8210 6.7136

JOB |

Energies

Energy Value Units
SCF Done: -1458.38691919 Eh

Energy Value Units
HF -1458.3869192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4581 -0.9024 -2.8427 4.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4517 -126.8862 -115.6436 12.8322 -1.8210 6.7136

JOB |

Energies

Energy Value Units
SCF Done: -1458.38691919 Eh

Energy Value Units
HF -1458.3869192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4581 -0.9024 -2.8427 4.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4517 -126.8862 -115.6436 12.8322 -1.8210 6.7136

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1458.45880017 Eh

Energy Value Units
HF -1458.4588002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5759 -0.9033 -2.8336 4.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6366 -126.5123 -115.7406 12.1040 -1.7710 6.5409

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