GENERAL INFO

Title: flamprop-m_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379799
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: -1458.38129288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3485 -1.4173 4.2047 5.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1899 -124.4201 -121.4095 12.0125 -11.3701 -4.7711

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Energies

Energy Value Units
SCF Done: -1458.38129288 Eh
Zero-point correction 0.259923 Eh
Thermal correction to Energy 0.279585 Eh
Thermal correction to Enthalpy 0.280530 Eh
Thermal correction to Gibbs Free Energy 0.209288 Eh
Sum of electronic and zero-point Energies -1458.121370 Eh
Sum of electronic and thermal Energies -1458.101707 Eh
Sum of electronic and thermal Enthalpies -1458.100763 Eh
Sum of electronic and thermal Free Energies -1458.172004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3485 -1.4173 4.2047 5.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1899 -124.4201 -121.4095 12.0125 -11.3701 -4.7711

JOB |

Energies

Energy Value Units
SCF Done: -1458.38129288 Eh

Energy Value Units
HF -1458.3812929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3485 -1.4173 4.2047 5.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1899 -124.4201 -121.4095 12.0125 -11.3701 -4.7711

JOB |

Energies

Energy Value Units
SCF Done: -1458.38129288 Eh

Energy Value Units
HF -1458.3812929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3485 -1.4173 4.2047 5.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1899 -124.4201 -121.4095 12.0125 -11.3701 -4.7711

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1458.45288931 Eh

Energy Value Units
HF -1458.4528893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4566 -1.4161 4.2383 5.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5522 -124.0910 -121.2745 11.3437 -11.1657 -4.6545

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