GENERAL INFO

Title: flamprop-m_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379802
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: -1458.38104445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4152 -1.8054 -0.2676 2.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9464 -116.3332 -128.9846 -17.2927 8.7341 6.4362

JOB |

Energies

Energy Value Units
SCF Done: -1458.38104445 Eh
Zero-point correction 0.260581 Eh
Thermal correction to Energy 0.280061 Eh
Thermal correction to Enthalpy 0.281005 Eh
Thermal correction to Gibbs Free Energy 0.210721 Eh
Sum of electronic and zero-point Energies -1458.120464 Eh
Sum of electronic and thermal Energies -1458.100984 Eh
Sum of electronic and thermal Enthalpies -1458.100039 Eh
Sum of electronic and thermal Free Energies -1458.170324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4152 -1.8054 -0.2676 2.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9464 -116.3332 -128.9846 -17.2927 8.7341 6.4362

JOB |

Energies

Energy Value Units
SCF Done: -1458.38104445 Eh

Energy Value Units
HF -1458.3810444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4152 -1.8054 -0.2676 2.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9464 -116.3332 -128.9846 -17.2927 8.7341 6.4362

JOB |

Energies

Energy Value Units
SCF Done: -1458.38104445 Eh

Energy Value Units
HF -1458.3810444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4152 -1.8054 -0.2676 2.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9464 -116.3332 -128.9846 -17.2927 8.7341 6.4362

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1458.45252457 Eh

Energy Value Units
HF -1458.4525246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4796 -1.8194 -0.3097 2.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0528 -116.0275 -128.7167 -17.0929 7.9572 6.4082

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