GENERAL INFO

Title: Tetramethrin_RS_CONF208_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452990
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: -1095.08773056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7727 0.0021 2.8881 4.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2126 -153.3691 -143.5871 2.8695 0.9690 3.2662

JOB |

Energies

Energy Value Units
SCF Done: -1095.08773056 Eh
Zero-point correction 0.411239 Eh
Thermal correction to Energy 0.435878 Eh
Thermal correction to Enthalpy 0.436822 Eh
Thermal correction to Gibbs Free Energy 0.353444 Eh
Sum of electronic and zero-point Energies -1094.676492 Eh
Sum of electronic and thermal Energies -1094.651852 Eh
Sum of electronic and thermal Enthalpies -1094.650908 Eh
Sum of electronic and thermal Free Energies -1094.734286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7727 0.0021 2.8881 4.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2126 -153.3691 -143.5871 2.8695 0.9689 3.2662

JOB |

Energies

Energy Value Units
SCF Done: -1095.08773056 Eh

Energy Value Units
HF -1095.0877306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7727 0.0021 2.8881 4.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2126 -153.3691 -143.5871 2.8695 0.9690 3.2662

JOB |

Energies

Energy Value Units
SCF Done: -1095.08773056 Eh

Energy Value Units
HF -1095.0877306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7727 0.0021 2.8881 4.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2126 -153.3691 -143.5871 2.8695 0.9690 3.2662

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1095.16086845 Eh

Energy Value Units
HF -1095.1608685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7835 0.0051 2.8977 4.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3264 -153.0587 -143.3980 2.8819 0.9443 3.2362

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