GENERAL INFO

Title: Acynonapyr_CONF1187_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348730
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: -1865.00222312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6143 3.0636 -0.4379 4.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.9745 -195.8154 -208.0961 -15.8706 0.8447 -2.9237

JOB |

Energies

Energy Value Units
SCF Done: -1865.00222312 Eh
Zero-point correction 0.478898 Eh
Thermal correction to Energy 0.510197 Eh
Thermal correction to Enthalpy 0.511141 Eh
Thermal correction to Gibbs Free Energy 0.409421 Eh
Sum of electronic and zero-point Energies -1864.523325 Eh
Sum of electronic and thermal Energies -1864.492026 Eh
Sum of electronic and thermal Enthalpies -1864.491082 Eh
Sum of electronic and thermal Free Energies -1864.592803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6143 3.0636 -0.4379 4.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.9745 -195.8154 -208.0961 -15.8706 0.8447 -2.9237

JOB |

Energies

Energy Value Units
SCF Done: -1865.00222312 Eh

Energy Value Units
HF -1865.0022231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6143 3.0636 -0.4379 4.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.9745 -195.8154 -208.0961 -15.8706 0.8447 -2.9237

JOB |

Energies

Energy Value Units
SCF Done: -1865.00222312 Eh

Energy Value Units
HF -1865.0022231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6143 3.0636 -0.4379 4.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.9745 -195.8154 -208.0961 -15.8706 0.8447 -2.9237

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1865.12513848 Eh

Energy Value Units
HF -1865.1251385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5326 3.0356 -0.4588 3.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.1679 -195.2367 -206.9320 -15.6316 0.7845 -2.8149

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