GENERAL INFO

Title: Bioresmethrin_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452394
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H26O3
Calculation type: Geometry optimization Minimum
Method(s): B3LYP td - 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: -1079.97855940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5716 -0.7650 1.1709 1.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6926 -144.8878 -150.2553 2.2974 -0.0304 2.1509

JOB |

Energies

Energy Value Units
SCF Done: -1079.97855940 Eh
Zero-point correction 0.429123 Eh
Thermal correction to Energy 0.453738 Eh
Thermal correction to Enthalpy 0.454683 Eh
Thermal correction to Gibbs Free Energy 0.373619 Eh
Sum of electronic and zero-point Energies -1079.549436 Eh
Sum of electronic and thermal Energies -1079.524821 Eh
Sum of electronic and thermal Enthalpies -1079.523877 Eh
Sum of electronic and thermal Free Energies -1079.604941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5716 -0.7650 1.1709 1.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6926 -144.8878 -150.2553 2.2974 -0.0304 2.1509

JOB |

Energies

Energy Value Units
SCF Done: -1079.97855940 Eh

Energy Value Units
HF -1079.9785594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5716 -0.7650 1.1709 1.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6926 -144.8878 -150.2553 2.2974 -0.0304 2.1509

JOB |

Energies

Energy Value Units
SCF Done: -1079.97855940 Eh

Energy Value Units
HF -1079.9785594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5716 -0.7650 1.1709 1.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6926 -144.8878 -150.2553 2.2974 -0.0304 2.1509

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1080.05332591 Eh

Energy Value Units
HF -1080.0533259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5827 -0.7518 1.1799 1.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3134 -145.0244 -150.0073 2.3022 -0.2430 2.2458

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