GENERAL INFO

Title: Allethrin_CONF200_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452273
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: -965.626069027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9305 3.2036 2.4228 4.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6930 -138.5320 -138.2316 16.3937 3.3622 -3.1404

JOB |

Energies

Energy Value Units
SCF Done: -965.626069027 Eh
Zero-point correction 0.407569 Eh
Thermal correction to Energy 0.432317 Eh
Thermal correction to Enthalpy 0.433261 Eh
Thermal correction to Gibbs Free Energy 0.349761 Eh
Sum of electronic and zero-point Energies -965.218501 Eh
Sum of electronic and thermal Energies -965.193752 Eh
Sum of electronic and thermal Enthalpies -965.192808 Eh
Sum of electronic and thermal Free Energies -965.276308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9305 3.2036 2.4228 4.4565

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6930 -138.5320 -138.2316 16.3937 3.3622 -3.1404

JOB |

Energies

Energy Value Units
SCF Done: -965.626069027 Eh

Energy Value Units
HF -965.626069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9305 3.2036 2.4228 4.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6930 -138.5320 -138.2316 16.3937 3.3622 -3.1404

JOB |

Energies

Energy Value Units
SCF Done: -965.626069027 Eh

Energy Value Units
HF -965.626069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9305 3.2036 2.4228 4.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6930 -138.5320 -138.2316 16.3937 3.3622 -3.1404

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.690163039 Eh

Energy Value Units
HF -965.690163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8828 3.1729 2.4217 4.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5251 -138.2837 -138.1196 16.2146 3.3646 -3.0687

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