GENERAL INFO

Title: Empenthrin-EZ_CONF129_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452605
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C18H26O2
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: -852.196529588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5581 -0.6316 1.6388 1.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4705 -118.6734 -127.3878 -0.9727 -0.9279 -0.0224

JOB |

Energies

Energy Value Units
SCF Done: -852.196529588 Eh
Zero-point correction 0.394605 Eh
Thermal correction to Energy 0.418845 Eh
Thermal correction to Enthalpy 0.419790 Eh
Thermal correction to Gibbs Free Energy 0.337925 Eh
Sum of electronic and zero-point Energies -851.801925 Eh
Sum of electronic and thermal Energies -851.777684 Eh
Sum of electronic and thermal Enthalpies -851.776740 Eh
Sum of electronic and thermal Free Energies -851.858604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5581 -0.6316 1.6388 1.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4705 -118.6734 -127.3878 -0.9727 -0.9279 -0.0224

JOB |

Energies

Energy Value Units
SCF Done: -852.196529588 Eh

Energy Value Units
HF -852.1965296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5581 -0.6316 1.6388 1.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4705 -118.6734 -127.3878 -0.9727 -0.9279 -0.0224

JOB |

Energies

Energy Value Units
SCF Done: -852.196529588 Eh

Energy Value Units
HF -852.1965296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5581 -0.6316 1.6388 1.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4705 -118.6734 -127.3878 -0.9727 -0.9279 -0.0224

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -852.253238864 Eh

Energy Value Units
HF -852.2532389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5901 -0.6154 1.6357 1.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6792 -118.6727 -127.1802 -0.8970 -0.9766 0.0175

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