GENERAL INFO

Title: flamprop-m_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/299570
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: -1458.36067069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4176 -0.0463 1.9245 1.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8361 -122.8618 -129.0155 -17.0826 1.9871 -1.1195

JOB |

Energies

Energy Value Units
SCF Done: -1458.36067069 Eh
Zero-point correction 0.260919 Eh
Thermal correction to Energy 0.280578 Eh
Thermal correction to Enthalpy 0.281522 Eh
Thermal correction to Gibbs Free Energy 0.210102 Eh
Sum of electronic and zero-point Energies -1458.099752 Eh
Sum of electronic and thermal Energies -1458.080093 Eh
Sum of electronic and thermal Enthalpies -1458.079149 Eh
Sum of electronic and thermal Free Energies -1458.150569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4176 -0.0463 1.9245 1.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8361 -122.8618 -129.0155 -17.0826 1.9871 -1.1195

JOB |

Energies

Energy Value Units
SCF Done: -1458.36067069 Eh

Energy Value Units
HF -1458.3606707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4176 -0.0463 1.9245 1.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8361 -122.8618 -129.0155 -17.0826 1.9871 -1.1195

JOB |

Energies

Energy Value Units
SCF Done: -1458.36067069 Eh

Energy Value Units
HF -1458.3606707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4176 -0.0463 1.9245 1.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8361 -122.8618 -129.0155 -17.0826 1.9871 -1.1195

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1458.43401500 Eh

Energy Value Units
HF -1458.434015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4505 -0.0693 1.9363 1.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9819 -122.4235 -128.9039 -16.3859 1.6361 -0.8845

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