GENERAL INFO

Title: Acequinocyl_CONF56_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345464
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: -1235.16511439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2026 -0.5843 0.5833 0.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4554 -176.8381 -176.7823 1.7365 7.5466 -2.5276

JOB |

Energies

Energy Value Units
SCF Done: -1235.16511439 Eh
Zero-point correction 0.515640 Eh
Thermal correction to Energy 0.544555 Eh
Thermal correction to Enthalpy 0.545499 Eh
Thermal correction to Gibbs Free Energy 0.453740 Eh
Sum of electronic and zero-point Energies -1234.649474 Eh
Sum of electronic and thermal Energies -1234.620559 Eh
Sum of electronic and thermal Enthalpies -1234.619615 Eh
Sum of electronic and thermal Free Energies -1234.711374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2026 -0.5843 0.5833 0.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4554 -176.8381 -176.7823 1.7365 7.5466 -2.5276

JOB |

Energies

Energy Value Units
SCF Done: -1235.16511439 Eh

Energy Value Units
HF -1235.1651144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2026 -0.5843 0.5833 0.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4554 -176.8381 -176.7823 1.7365 7.5466 -2.5276

JOB |

Energies

Energy Value Units
SCF Done: -1235.16511439 Eh

Energy Value Units
HF -1235.1651144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2026 -0.5843 0.5833 0.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4554 -176.8381 -176.7823 1.7365 7.5466 -2.5276

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1235.24585857 Eh

Energy Value Units
HF -1235.2458586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2762 -0.5966 0.5962 0.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3382 -176.4511 -176.2221 1.9765 7.2725 -2.5663

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