GENERAL INFO

Title: flamprop-m_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379809
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: -1458.35951448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2288 0.2028 -1.8793 2.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7483 -128.5367 -120.1992 7.1813 -0.8234 5.5086

JOB |

Energies

Energy Value Units
SCF Done: -1458.35951448 Eh
Zero-point correction 0.260777 Eh
Thermal correction to Energy 0.280348 Eh
Thermal correction to Enthalpy 0.281292 Eh
Thermal correction to Gibbs Free Energy 0.210656 Eh
Sum of electronic and zero-point Energies -1458.098737 Eh
Sum of electronic and thermal Energies -1458.079166 Eh
Sum of electronic and thermal Enthalpies -1458.078222 Eh
Sum of electronic and thermal Free Energies -1458.148858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2288 0.2028 -1.8793 2.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7482 -128.5367 -120.1992 7.1813 -0.8234 5.5086

JOB |

Energies

Energy Value Units
SCF Done: -1458.35951448 Eh

Energy Value Units
HF -1458.3595145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2288 0.2028 -1.8793 2.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7483 -128.5367 -120.1992 7.1813 -0.8234 5.5086

JOB |

Energies

Energy Value Units
SCF Done: -1458.35951448 Eh

Energy Value Units
HF -1458.3595145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2288 0.2028 -1.8793 2.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7483 -128.5367 -120.1992 7.1813 -0.8234 5.5086

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1458.43284119 Eh

Energy Value Units
HF -1458.4328412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3321 0.2057 -1.8665 2.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7164 -128.2555 -120.3349 6.4867 -0.7262 5.3365

Report data Creative Commons License
This HTML file Creative Commons License