GENERAL INFO

Title: Prallethrin_RS_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452870
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H24O3
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: -964.367698537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2015 1.6887 -0.7690 4.5930

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8995 -129.9817 -132.8532 10.4411 8.7863 -1.3616

JOB |

Energies

Energy Value Units
SCF Done: -964.367698537 Eh
Zero-point correction 0.384020 Eh
Thermal correction to Energy 0.408394 Eh
Thermal correction to Enthalpy 0.409338 Eh
Thermal correction to Gibbs Free Energy 0.327004 Eh
Sum of electronic and zero-point Energies -963.983678 Eh
Sum of electronic and thermal Energies -963.959305 Eh
Sum of electronic and thermal Enthalpies -963.958361 Eh
Sum of electronic and thermal Free Energies -964.040695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2015 1.6887 -0.7690 4.5930

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8995 -129.9817 -132.8532 10.4411 8.7863 -1.3616

JOB |

Energies

Energy Value Units
SCF Done: -964.367698537 Eh

Energy Value Units
HF -964.3676985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2015 1.6887 -0.7690 4.5930

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8995 -129.9817 -132.8532 10.4411 8.7863 -1.3616

JOB |

Energies

Energy Value Units
SCF Done: -964.367698537 Eh

Energy Value Units
HF -964.3676985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2015 1.6887 -0.7690 4.5930

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8995 -129.9817 -132.8532 10.4411 8.7863 -1.3616

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -964.431724295 Eh

Energy Value Units
HF -964.4317243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1626 1.6403 -0.7901 4.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4520 -129.9062 -132.6701 10.2612 8.6553 -1.3212

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