GENERAL INFO

Title: Tetramethrin_RR_CONF184_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452976
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H25NO4
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: -1095.08988195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4565 -1.0943 2.8513 3.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9021 -153.8352 -145.3713 -2.7622 1.1406 -1.4610

JOB |

Energies

Energy Value Units
SCF Done: -1095.08988195 Eh
Zero-point correction 0.411067 Eh
Thermal correction to Energy 0.435789 Eh
Thermal correction to Enthalpy 0.436733 Eh
Thermal correction to Gibbs Free Energy 0.352913 Eh
Sum of electronic and zero-point Energies -1094.678814 Eh
Sum of electronic and thermal Energies -1094.654093 Eh
Sum of electronic and thermal Enthalpies -1094.653149 Eh
Sum of electronic and thermal Free Energies -1094.736969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4565 -1.0943 2.8513 3.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9021 -153.8352 -145.3713 -2.7622 1.1406 -1.4610

JOB |

Energies

Energy Value Units
SCF Done: -1095.08988195 Eh

Energy Value Units
HF -1095.089882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4565 -1.0943 2.8513 3.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9021 -153.8352 -145.3713 -2.7622 1.1406 -1.4610

JOB |

Energies

Energy Value Units
SCF Done: -1095.08988195 Eh

Energy Value Units
HF -1095.089882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4565 -1.0943 2.8513 3.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9021 -153.8352 -145.3713 -2.7622 1.1406 -1.4610

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1095.16313610 Eh

Energy Value Units
HF -1095.1631361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4580 -1.0983 2.8538 3.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9692 -153.5524 -145.1583 -2.7860 1.1850 -1.3864

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