GENERAL INFO

Title: flamprop-m_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/299572
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: -1458.36040191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2986 -0.7485 0.1277 0.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9344 -119.6723 -130.7732 -8.9819 7.8445 3.5958

JOB |

Energies

Energy Value Units
SCF Done: -1458.36040191 Eh
Zero-point correction 0.261210 Eh
Thermal correction to Energy 0.280687 Eh
Thermal correction to Enthalpy 0.281631 Eh
Thermal correction to Gibbs Free Energy 0.211179 Eh
Sum of electronic and zero-point Energies -1458.099192 Eh
Sum of electronic and thermal Energies -1458.079715 Eh
Sum of electronic and thermal Enthalpies -1458.078771 Eh
Sum of electronic and thermal Free Energies -1458.149223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2986 -0.7485 0.1277 0.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9344 -119.6723 -130.7732 -8.9819 7.8445 3.5958

JOB |

Energies

Energy Value Units
SCF Done: -1458.36040191 Eh

Energy Value Units
HF -1458.3604019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2986 -0.7485 0.1277 0.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9344 -119.6723 -130.7732 -8.9819 7.8445 3.5958

JOB |

Energies

Energy Value Units
SCF Done: -1458.36040191 Eh

Energy Value Units
HF -1458.3604019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2986 -0.7485 0.1277 0.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9344 -119.6723 -130.7732 -8.9819 7.8445 3.5958

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1458.43373016 Eh

Energy Value Units
HF -1458.4337302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3586 -0.7571 0.0952 0.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8957 -119.5128 -130.5510 -8.7830 7.0891 3.5947

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