GENERAL INFO

Title: flamprop-m_CONF30_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379811
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

JOB |

Energies

Energy Value Units
SCF Done: -1458.36009194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1577 -1.0143 -2.5890 2.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1740 -134.7671 -124.3688 -18.6716 4.3405 5.3518

JOB |

Energies

Energy Value Units
SCF Done: -1458.36009194 Eh
Zero-point correction 0.261149 Eh
Thermal correction to Energy 0.280630 Eh
Thermal correction to Enthalpy 0.281574 Eh
Thermal correction to Gibbs Free Energy 0.211044 Eh
Sum of electronic and zero-point Energies -1458.098943 Eh
Sum of electronic and thermal Energies -1458.079462 Eh
Sum of electronic and thermal Enthalpies -1458.078518 Eh
Sum of electronic and thermal Free Energies -1458.149048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1577 -1.0143 -2.5890 2.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1740 -134.7671 -124.3688 -18.6716 4.3405 5.3518

JOB |

Energies

Energy Value Units
SCF Done: -1458.36009194 Eh

Energy Value Units
HF -1458.3600919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1577 -1.0143 -2.5890 2.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1740 -134.7671 -124.3688 -18.6716 4.3405 5.3518

JOB |

Energies

Energy Value Units
SCF Done: -1458.36009194 Eh

Energy Value Units
HF -1458.3600919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1577 -1.0143 -2.5890 2.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1740 -134.7671 -124.3688 -18.6716 4.3405 5.3518

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1458.43342892 Eh

Energy Value Units
HF -1458.4334289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1300 -1.0310 -2.6035 2.8032

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2299 -134.1670 -124.5173 -18.0383 4.0375 5.2646

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