GENERAL INFO

Title: Acequinocyl_CONF58_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345463
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: -1235.16732300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2587 1.3303 0.1652 1.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0642 -182.5357 -179.3655 -2.2739 2.9605 -1.7853

JOB |

Energies

Energy Value Units
SCF Done: -1235.16732300 Eh
Zero-point correction 0.516333 Eh
Thermal correction to Energy 0.544919 Eh
Thermal correction to Enthalpy 0.545863 Eh
Thermal correction to Gibbs Free Energy 0.456248 Eh
Sum of electronic and zero-point Energies -1234.650990 Eh
Sum of electronic and thermal Energies -1234.622404 Eh
Sum of electronic and thermal Enthalpies -1234.621460 Eh
Sum of electronic and thermal Free Energies -1234.711075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2587 1.3303 0.1652 1.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0642 -182.5357 -179.3655 -2.2739 2.9605 -1.7853

JOB |

Energies

Energy Value Units
SCF Done: -1235.16732300 Eh

Energy Value Units
HF -1235.167323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2587 1.3303 0.1652 1.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0642 -182.5357 -179.3655 -2.2739 2.9605 -1.7853

JOB |

Energies

Energy Value Units
SCF Done: -1235.16732300 Eh

Energy Value Units
HF -1235.167323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2587 1.3303 0.1652 1.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0642 -182.5357 -179.3655 -2.2739 2.9605 -1.7853

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1235.24773775 Eh

Energy Value Units
HF -1235.2477377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1839 1.3370 0.1590 1.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2172 -181.9363 -178.9415 -2.2881 2.9227 -1.7060

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