GENERAL INFO

Title: Bioallethrin_S_CONF224_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452380
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: -965.626194842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9355 -3.5571 0.6197 4.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9171 -138.1257 -133.2258 -14.2654 -3.1661 3.9129

JOB |

Energies

Energy Value Units
SCF Done: -965.626194842 Eh
Zero-point correction 0.407581 Eh
Thermal correction to Energy 0.432318 Eh
Thermal correction to Enthalpy 0.433262 Eh
Thermal correction to Gibbs Free Energy 0.350028 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 -965.276167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9355 -3.5571 0.6197 4.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9171 -138.1257 -133.2258 -14.2654 -3.1661 3.9129

JOB |

Energies

Energy Value Units
SCF Done: -965.626194842 Eh

Energy Value Units
HF -965.6261948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9355 -3.5571 0.6197 4.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9171 -138.1257 -133.2258 -14.2654 -3.1661 3.9129

JOB |

Energies

Energy Value Units
SCF Done: -965.626194842 Eh

Energy Value Units
HF -965.6261948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9355 -3.5571 0.6197 4.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9171 -138.1257 -133.2258 -14.2654 -3.1661 3.9129

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.690309610 Eh

Energy Value Units
HF -965.6903096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8812 -3.5479 0.6246 4.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6856 -137.9383 -133.0840 -14.1889 -3.1183 3.9562

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