GENERAL INFO

Title: Acynonapyr_CONF496_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348729
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: -1865.00032790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0355 -3.6995 2.0228 4.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.2770 -183.3727 -205.5618 19.5724 3.9528 1.6193

JOB |

Energies

Energy Value Units
SCF Done: -1865.00032790 Eh
Zero-point correction 0.478672 Eh
Thermal correction to Energy 0.510124 Eh
Thermal correction to Enthalpy 0.511069 Eh
Thermal correction to Gibbs Free Energy 0.407485 Eh
Sum of electronic and zero-point Energies -1864.521656 Eh
Sum of electronic and thermal Energies -1864.490203 Eh
Sum of electronic and thermal Enthalpies -1864.489259 Eh
Sum of electronic and thermal Free Energies -1864.592842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0355 -3.6996 2.0228 4.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.2770 -183.3727 -205.5618 19.5724 3.9528 1.6193

JOB |

Energies

Energy Value Units
SCF Done: -1865.00032790 Eh

Energy Value Units
HF -1865.0003279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0355 -3.6995 2.0228 4.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.2770 -183.3727 -205.5618 19.5724 3.9528 1.6193

JOB |

Energies

Energy Value Units
SCF Done: -1865.00032790 Eh

Energy Value Units
HF -1865.0003279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0355 -3.6995 2.0228 4.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.2770 -183.3727 -205.5618 19.5724 3.9528 1.6193

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1865.12374085 Eh

Energy Value Units
HF -1865.1237408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0512 -3.5320 2.0116 4.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.6320 -183.1330 -204.5456 19.0735 3.9748 1.5540

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