GENERAL INFO

Title: Bioresmethrin_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452392
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H26O3
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: -1079.97770433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4089 0.7717 -1.6865 2.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7542 -145.0230 -147.5074 -2.9574 1.2770 3.4166

JOB |

Energies

Energy Value Units
SCF Done: -1079.97770433 Eh
Zero-point correction 0.428891 Eh
Thermal correction to Energy 0.453763 Eh
Thermal correction to Enthalpy 0.454707 Eh
Thermal correction to Gibbs Free Energy 0.372058 Eh
Sum of electronic and zero-point Energies -1079.548813 Eh
Sum of electronic and thermal Energies -1079.523941 Eh
Sum of electronic and thermal Enthalpies -1079.522997 Eh
Sum of electronic and thermal Free Energies -1079.605646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4089 0.7717 -1.6865 2.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7542 -145.0231 -147.5074 -2.9574 1.2771 3.4165

JOB |

Energies

Energy Value Units
SCF Done: -1079.97770433 Eh

Energy Value Units
HF -1079.9777043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4089 0.7717 -1.6865 2.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7542 -145.0230 -147.5074 -2.9574 1.2770 3.4166

JOB |

Energies

Energy Value Units
SCF Done: -1079.97770433 Eh

Energy Value Units
HF -1079.9777043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4089 0.7717 -1.6865 2.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7542 -145.0230 -147.5074 -2.9574 1.2770 3.4166

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1080.05251082 Eh

Energy Value Units
HF -1080.0525108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4022 0.7585 -1.6558 2.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4072 -145.1772 -147.2810 -3.0196 1.4428 3.4264

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