GENERAL INFO

Title: Acequinocyl_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345465
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H32O4
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: -1235.16700469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0254 0.4321 -1.0594 1.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4566 -169.2831 -171.5699 -13.5629 -8.4462 6.1097

JOB |

Energies

Energy Value Units
SCF Done: -1235.16700469 Eh
Zero-point correction 0.515905 Eh
Thermal correction to Energy 0.544711 Eh
Thermal correction to Enthalpy 0.545655 Eh
Thermal correction to Gibbs Free Energy 0.455496 Eh
Sum of electronic and zero-point Energies -1234.651100 Eh
Sum of electronic and thermal Energies -1234.622294 Eh
Sum of electronic and thermal Enthalpies -1234.621350 Eh
Sum of electronic and thermal Free Energies -1234.711509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0254 0.4321 -1.0594 1.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4566 -169.2830 -171.5699 -13.5629 -8.4462 6.1097

JOB |

Energies

Energy Value Units
SCF Done: -1235.16700469 Eh

Energy Value Units
HF -1235.1670047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0254 0.4321 -1.0594 1.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4566 -169.2831 -171.5699 -13.5629 -8.4462 6.1097

JOB |

Energies

Energy Value Units
SCF Done: -1235.16700469 Eh

Energy Value Units
HF -1235.1670047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0254 0.4321 -1.0594 1.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4566 -169.2831 -171.5699 -13.5629 -8.4462 6.1097

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1235.24759468 Eh

Energy Value Units
HF -1235.2475947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0741 0.4040 -1.1134 1.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4138 -169.0199 -170.9455 -13.3192 -8.5231 5.9330

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