GENERAL INFO

Title: Bioresmethrin_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452396
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: -1079.97770427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4092 0.7713 1.6871 2.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7516 -145.0224 -147.5109 2.9654 1.2830 -3.4253

JOB |

Energies

Energy Value Units
SCF Done: -1079.97770427 Eh
Zero-point correction 0.428897 Eh
Thermal correction to Energy 0.453765 Eh
Thermal correction to Enthalpy 0.454710 Eh
Thermal correction to Gibbs Free Energy 0.372085 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 -1079.605619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4092 0.7713 1.6871 2.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7516 -145.0224 -147.5109 2.9653 1.2830 -3.4253

JOB |

Energies

Energy Value Units
SCF Done: -1079.97770427 Eh

Energy Value Units
HF -1079.9777043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4092 0.7713 1.6871 2.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7516 -145.0224 -147.5109 2.9654 1.2830 -3.4253

JOB |

Energies

Energy Value Units
SCF Done: -1079.97770427 Eh

Energy Value Units
HF -1079.9777043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4092 0.7713 1.6871 2.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7516 -145.0224 -147.5109 2.9654 1.2830 -3.4253

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1080.05251038 Eh

Energy Value Units
HF -1080.0525104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4025 0.7581 1.6563 2.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4047 -145.1767 -147.2843 3.0271 1.4484 -3.4347

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