GENERAL INFO

Title: Bioresmethrin_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452406
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1079.98684788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6345 1.3189 3.1163 3.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4316 -140.5089 -146.0672 6.1454 3.0434 -4.6507

JOB |

Energies

Energy Value Units
SCF Done: -1079.98684788 Eh
Zero-point correction 0.427549 Eh
Thermal correction to Energy 0.452426 Eh
Thermal correction to Enthalpy 0.453370 Eh
Thermal correction to Gibbs Free Energy 0.371292 Eh
Sum of electronic and zero-point Energies -1079.559299 Eh
Sum of electronic and thermal Energies -1079.534422 Eh
Sum of electronic and thermal Enthalpies -1079.533478 Eh
Sum of electronic and thermal Free Energies -1079.615556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6345 1.3189 3.1163 3.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4317 -140.5089 -146.0672 6.1454 3.0434 -4.6507

JOB |

Energies

Energy Value Units
SCF Done: -1079.98684788 Eh

Energy Value Units
HF -1079.9868479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6345 1.3189 3.1163 3.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4316 -140.5089 -146.0672 6.1454 3.0434 -4.6507

JOB |

Energies

Energy Value Units
SCF Done: -1079.98684788 Eh

Energy Value Units
HF -1079.9868479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6345 1.3189 3.1163 3.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4316 -140.5089 -146.0672 6.1454 3.0434 -4.6507

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1080.06000200 Eh

Energy Value Units
HF -1080.060002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6534 1.3061 3.1008 3.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1264 -140.7019 -145.8104 6.2926 3.2890 -4.7307

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