GENERAL INFO

Title: quinoxyfen_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397543
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H8Cl2FNO
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: -1726.90440900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3898 0.1746 -0.0018 2.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6560 -131.7455 -122.1732 4.8143 -0.0289 0.0141

JOB |

Energies

Energy Value Units
SCF Done: -1726.90440900 Eh
Zero-point correction 0.191696 Eh
Thermal correction to Energy 0.207615 Eh
Thermal correction to Enthalpy 0.208559 Eh
Thermal correction to Gibbs Free Energy 0.145201 Eh
Sum of electronic and zero-point Energies -1726.712713 Eh
Sum of electronic and thermal Energies -1726.696794 Eh
Sum of electronic and thermal Enthalpies -1726.695850 Eh
Sum of electronic and thermal Free Energies -1726.759208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3898 0.1746 -0.0018 2.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6559 -131.7455 -122.1732 4.8143 -0.0289 0.0141

JOB |

Energies

Energy Value Units
SCF Done: -1726.90440900 Eh

Energy Value Units
HF -1726.904409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3898 0.1746 -0.0018 2.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6560 -131.7455 -122.1732 4.8143 -0.0289 0.0141

JOB |

Energies

Energy Value Units
SCF Done: -1726.90440900 Eh

Energy Value Units
HF -1726.904409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3898 0.1746 -0.0018 2.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6560 -131.7455 -122.1732 4.8143 -0.0289 0.0141

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1726.97304907 Eh

Energy Value Units
HF -1726.9730491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4253 0.1471 -0.0018 2.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3620 -131.2536 -121.9103 4.5711 -0.0270 0.0140

Report data Creative Commons License
This HTML file Creative Commons License