GENERAL INFO

Title: Allethrin_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452272
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: -965.626372760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3575 2.4378 0.2514 4.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7118 -136.8060 -135.6763 -13.0284 -9.0767 -2.5388

JOB |

Energies

Energy Value Units
SCF Done: -965.626372760 Eh
Zero-point correction 0.407658 Eh
Thermal correction to Energy 0.432439 Eh
Thermal correction to Enthalpy 0.433383 Eh
Thermal correction to Gibbs Free Energy 0.349123 Eh
Sum of electronic and zero-point Energies -965.218715 Eh
Sum of electronic and thermal Energies -965.193934 Eh
Sum of electronic and thermal Enthalpies -965.192989 Eh
Sum of electronic and thermal Free Energies -965.277250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3575 2.4378 0.2514 4.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7118 -136.8060 -135.6763 -13.0284 -9.0767 -2.5388

JOB |

Energies

Energy Value Units
SCF Done: -965.626372760 Eh

Energy Value Units
HF -965.6263728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3575 2.4378 0.2514 4.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7118 -136.8060 -135.6763 -13.0284 -9.0767 -2.5388

JOB |

Energies

Energy Value Units
SCF Done: -965.626372760 Eh

Energy Value Units
HF -965.6263728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3575 2.4378 0.2514 4.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7118 -136.8060 -135.6763 -13.0284 -9.0767 -2.5388

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.690667246 Eh

Energy Value Units
HF -965.6906672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3120 2.4024 0.2339 4.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3525 -136.6620 -135.4941 -12.8263 -8.9262 -2.5115

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