GENERAL INFO

Title: Spiromesifen_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347165
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C23H30O4
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: -1195.84974825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5230 5.3493 2.0968 5.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1947 -174.9472 -162.3762 -11.7441 -2.2649 -0.2315

JOB |

Energies

Energy Value Units
SCF Done: -1195.84974825 Eh
Zero-point correction 0.484482 Eh
Thermal correction to Energy 0.512403 Eh
Thermal correction to Enthalpy 0.513348 Eh
Thermal correction to Gibbs Free Energy 0.424787 Eh
Sum of electronic and zero-point Energies -1195.365266 Eh
Sum of electronic and thermal Energies -1195.337345 Eh
Sum of electronic and thermal Enthalpies -1195.336401 Eh
Sum of electronic and thermal Free Energies -1195.424961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5230 5.3493 2.0968 5.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1946 -174.9472 -162.3762 -11.7441 -2.2649 -0.2315

JOB |

Energies

Energy Value Units
SCF Done: -1195.84974825 Eh

Energy Value Units
HF -1195.8497483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5230 5.3493 2.0968 5.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1947 -174.9472 -162.3762 -11.7441 -2.2649 -0.2315

JOB |

Energies

Energy Value Units
SCF Done: -1195.84974825 Eh

Energy Value Units
HF -1195.8497483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5230 5.3493 2.0968 5.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1947 -174.9472 -162.3762 -11.7441 -2.2649 -0.2315

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1195.92995422 Eh

Energy Value Units
HF -1195.9299542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4242 5.2888 2.0996 5.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0509 -174.3928 -162.2427 -11.3697 -2.2507 -0.2145

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