GENERAL INFO

Title: Bioallethrin_CONF204_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452364
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H26O3
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: -965.626194834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9342 3.5580 0.6179 4.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9005 -138.1338 -133.2222 -14.2672 3.1715 -3.9088

JOB |

Energies

Energy Value Units
SCF Done: -965.626194834 Eh
Zero-point correction 0.407580 Eh
Thermal correction to Energy 0.432318 Eh
Thermal correction to Enthalpy 0.433262 Eh
Thermal correction to Gibbs Free Energy 0.350030 Eh
Sum of electronic and zero-point Energies -965.218614 Eh
Sum of electronic and thermal Energies -965.193877 Eh
Sum of electronic and thermal Enthalpies -965.192933 Eh
Sum of electronic and thermal Free Energies -965.276165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9342 3.5580 0.6179 4.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9004 -138.1338 -133.2222 -14.2672 3.1715 -3.9088

JOB |

Energies

Energy Value Units
SCF Done: -965.626194834 Eh

Energy Value Units
HF -965.6261948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9342 3.5580 0.6179 4.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9005 -138.1338 -133.2221 -14.2672 3.1715 -3.9088

JOB |

Energies

Energy Value Units
SCF Done: -965.626194834 Eh

Energy Value Units
HF -965.6261948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9342 3.5580 0.6179 4.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9005 -138.1338 -133.2222 -14.2672 3.1715 -3.9088

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.690309621 Eh

Energy Value Units
HF -965.6903096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8799 3.5489 0.6229 4.6126

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6692 -137.9463 -133.0805 -14.1907 3.1237 -3.9522

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