GENERAL INFO

Title: Tetramethrin_RS_CONF106_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452989
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: -1095.08971374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7440 1.2221 -3.5023 5.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1280 -151.5249 -152.2021 -1.8530 5.3043 -1.9665

JOB |

Energies

Energy Value Units
SCF Done: -1095.08971374 Eh
Zero-point correction 0.411312 Eh
Thermal correction to Energy 0.435716 Eh
Thermal correction to Enthalpy 0.436660 Eh
Thermal correction to Gibbs Free Energy 0.355937 Eh
Sum of electronic and zero-point Energies -1094.678402 Eh
Sum of electronic and thermal Energies -1094.653998 Eh
Sum of electronic and thermal Enthalpies -1094.653054 Eh
Sum of electronic and thermal Free Energies -1094.733777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7440 1.2221 -3.5023 5.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1280 -151.5249 -152.2021 -1.8530 5.3042 -1.9665

JOB |

Energies

Energy Value Units
SCF Done: -1095.08971374 Eh

Energy Value Units
HF -1095.0897137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7440 1.2221 -3.5023 5.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1280 -151.5249 -152.2021 -1.8530 5.3042 -1.9665

JOB |

Energies

Energy Value Units
SCF Done: -1095.08971374 Eh

Energy Value Units
HF -1095.0897137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7440 1.2221 -3.5023 5.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1280 -151.5249 -152.2021 -1.8530 5.3042 -1.9665

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1095.16247947 Eh

Energy Value Units
HF -1095.1624795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7170 1.2327 -3.4904 5.2458

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0343 -151.1694 -151.8729 -1.8953 5.3359 -1.9556

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