GENERAL INFO

Title: Allethrin_RR_CONF50_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452289
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: -965.634271030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4721 -1.9639 -3.1268 3.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7480 -131.9927 -139.9664 9.8634 4.2221 -0.7093

JOB |

Energies

Energy Value Units
SCF Done: -965.634271030 Eh
Zero-point correction 0.407030 Eh
Thermal correction to Energy 0.432047 Eh
Thermal correction to Enthalpy 0.432991 Eh
Thermal correction to Gibbs Free Energy 0.349103 Eh
Sum of electronic and zero-point Energies -965.227241 Eh
Sum of electronic and thermal Energies -965.202225 Eh
Sum of electronic and thermal Enthalpies -965.201280 Eh
Sum of electronic and thermal Free Energies -965.285168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4721 -1.9639 -3.1268 3.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7480 -131.9927 -139.9664 9.8634 4.2221 -0.7093

JOB |

Energies

Energy Value Units
SCF Done: -965.634271030 Eh

Energy Value Units
HF -965.634271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4721 -1.9639 -3.1268 3.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7480 -131.9927 -139.9664 9.8634 4.2221 -0.7093

JOB |

Energies

Energy Value Units
SCF Done: -965.634271030 Eh

Energy Value Units
HF -965.634271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4721 -1.9639 -3.1268 3.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7480 -131.9927 -139.9664 9.8634 4.2221 -0.7093

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.698479839 Eh

Energy Value Units
HF -965.6984798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4521 -1.9442 -3.1160 3.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7674 -131.9050 -139.6666 9.8012 4.2294 -0.7062

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