GENERAL INFO

Title: Allethrin_RR_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452287
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: -965.634988324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5874 2.4831 0.4389 3.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8978 -136.1075 -137.1962 -14.0821 4.5662 2.3161

JOB |

Energies

Energy Value Units
SCF Done: -965.634988324 Eh
Zero-point correction 0.407401 Eh
Thermal correction to Energy 0.432305 Eh
Thermal correction to Enthalpy 0.433249 Eh
Thermal correction to Gibbs Free Energy 0.350037 Eh
Sum of electronic and zero-point Energies -965.227588 Eh
Sum of electronic and thermal Energies -965.202683 Eh
Sum of electronic and thermal Enthalpies -965.201739 Eh
Sum of electronic and thermal Free Energies -965.284951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5874 2.4831 0.4389 3.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8978 -136.1076 -137.1962 -14.0820 4.5662 2.3161

JOB |

Energies

Energy Value Units
SCF Done: -965.634988324 Eh

Energy Value Units
HF -965.6349883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5874 2.4831 0.4389 3.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8978 -136.1075 -137.1962 -14.0821 4.5662 2.3161

JOB |

Energies

Energy Value Units
SCF Done: -965.634988324 Eh

Energy Value Units
HF -965.6349883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5874 2.4831 0.4389 3.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8978 -136.1075 -137.1962 -14.0821 4.5662 2.3161

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -965.699482732 Eh

Energy Value Units
HF -965.6994827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5706 2.4453 0.4519 3.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9410 -135.9689 -136.8962 -13.8323 4.4712 2.3118

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