GENERAL INFO

Title: Acynonapyr_CONF498_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348727
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H26F6N2O3
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: -1865.00033112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0578 -3.6996 2.1849 4.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.5742 -183.4300 -205.8642 19.4827 3.0706 1.8121

JOB |

Energies

Energy Value Units
SCF Done: -1865.00033112 Eh
Zero-point correction 0.478686 Eh
Thermal correction to Energy 0.510133 Eh
Thermal correction to Enthalpy 0.511077 Eh
Thermal correction to Gibbs Free Energy 0.407677 Eh
Sum of electronic and zero-point Energies -1864.521645 Eh
Sum of electronic and thermal Energies -1864.490198 Eh
Sum of electronic and thermal Enthalpies -1864.489254 Eh
Sum of electronic and thermal Free Energies -1864.592654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0578 -3.6996 2.1849 4.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.5742 -183.4300 -205.8642 19.4827 3.0706 1.8121

JOB |

Energies

Energy Value Units
SCF Done: -1865.00033112 Eh

Energy Value Units
HF -1865.0003311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0578 -3.6996 2.1849 4.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.5742 -183.4300 -205.8642 19.4827 3.0706 1.8121

JOB |

Energies

Energy Value Units
SCF Done: -1865.00033112 Eh

Energy Value Units
HF -1865.0003311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0578 -3.6996 2.1849 4.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.5742 -183.4300 -205.8642 19.4827 3.0706 1.8121

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1865.12374421 Eh

Energy Value Units
HF -1865.1237442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0723 -3.5320 2.1713 4.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.9486 -183.1869 -204.8413 18.9816 3.1100 1.7461

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