GENERAL INFO

Title: Acynonapyr_CONF497_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348728
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: -1865.00032789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0364 -3.7000 2.0195 4.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.2930 -183.3643 -205.5635 -19.5611 -3.9440 1.6190

JOB |

Energies

Energy Value Units
SCF Done: -1865.00032789 Eh
Zero-point correction 0.478672 Eh
Thermal correction to Energy 0.510126 Eh
Thermal correction to Enthalpy 0.511070 Eh
Thermal correction to Gibbs Free Energy 0.407462 Eh
Sum of electronic and zero-point Energies -1864.521656 Eh
Sum of electronic and thermal Energies -1864.490202 Eh
Sum of electronic and thermal Enthalpies -1864.489258 Eh
Sum of electronic and thermal Free Energies -1864.592866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0364 -3.7000 2.0195 4.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.2929 -183.3643 -205.5635 -19.5611 -3.9440 1.6190

JOB |

Energies

Energy Value Units
SCF Done: -1865.00032789 Eh

Energy Value Units
HF -1865.0003279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0364 -3.7000 2.0195 4.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.2929 -183.3643 -205.5635 -19.5611 -3.9440 1.6190

JOB |

Energies

Energy Value Units
SCF Done: -1865.00032789 Eh

Energy Value Units
HF -1865.0003279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0364 -3.7000 2.0195 4.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.2929 -183.3643 -205.5635 -19.5611 -3.9440 1.6190

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1865.12374156 Eh

Energy Value Units
HF -1865.1237416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0521 -3.5324 2.0084 4.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.6472 -183.1250 -204.5473 -19.0626 -3.9662 1.5538

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