GENERAL INFO

Title: Acynonapyr_CONF774_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348726
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: -1864.99949325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0546 0.0264 1.9125 2.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.9430 -192.3350 -205.6105 11.0037 4.8774 2.1599

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Energies

Energy Value Units
SCF Done: -1864.99949325 Eh
Zero-point correction 0.478689 Eh
Thermal correction to Energy 0.509243 Eh
Thermal correction to Enthalpy 0.510187 Eh
Thermal correction to Gibbs Free Energy 0.409897 Eh
Sum of electronic and zero-point Energies -1864.520804 Eh
Sum of electronic and thermal Energies -1864.490250 Eh
Sum of electronic and thermal Enthalpies -1864.489306 Eh
Sum of electronic and thermal Free Energies -1864.589596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0546 0.0264 1.9125 2.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.9430 -192.3350 -205.6105 11.0037 4.8774 2.1599

JOB |

Energies

Energy Value Units
SCF Done: -1864.99949325 Eh

Energy Value Units
HF -1864.9994932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0546 0.0264 1.9125 2.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.9431 -192.3350 -205.6105 11.0037 4.8774 2.1599

JOB |

Energies

Energy Value Units
SCF Done: -1864.99949325 Eh

Energy Value Units
HF -1864.9994932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0546 0.0264 1.9125 2.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.9430 -192.3350 -205.6105 11.0037 4.8774 2.1599

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1865.12298639 Eh

Energy Value Units
HF -1865.1229864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9853 0.0763 1.9031 2.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.0764 -191.6649 -204.5960 10.7410 4.8687 2.0545

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