GENERAL INFO

Title: Bioresmethrin_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452395
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: -1079.97770432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4104 0.7715 1.6864 2.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7601 -145.0252 -147.5071 2.9615 1.2807 -3.4160

JOB |

Energies

Energy Value Units
SCF Done: -1079.97770432 Eh
Zero-point correction 0.428897 Eh
Thermal correction to Energy 0.453766 Eh
Thermal correction to Enthalpy 0.454710 Eh
Thermal correction to Gibbs Free Energy 0.372080 Eh
Sum of electronic and zero-point Energies -1079.548808 Eh
Sum of electronic and thermal Energies -1079.523939 Eh
Sum of electronic and thermal Enthalpies -1079.522995 Eh
Sum of electronic and thermal Free Energies -1079.605624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4104 0.7715 1.6864 2.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7601 -145.0252 -147.5071 2.9615 1.2807 -3.4160

JOB |

Energies

Energy Value Units
SCF Done: -1079.97770432 Eh

Energy Value Units
HF -1079.9777043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4104 0.7715 1.6864 2.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7601 -145.0252 -147.5071 2.9615 1.2807 -3.4160

JOB |

Energies

Energy Value Units
SCF Done: -1079.97770432 Eh

Energy Value Units
HF -1079.9777043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4104 0.7715 1.6864 2.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7601 -145.0252 -147.5071 2.9615 1.2807 -3.4160

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1080.05251209 Eh

Energy Value Units
HF -1080.0525121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4038 0.7584 1.6557 2.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4130 -145.1793 -147.2805 3.0235 1.4463 -3.4258

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