GENERAL INFO

Title: Tetramethrin_RR_CONF197_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452978
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: -1095.08953196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7161 1.7926 2.8820 4.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2444 -151.6312 -146.8391 -3.0551 1.2687 1.4721

JOB |

Energies

Energy Value Units
SCF Done: -1095.08953196 Eh
Zero-point correction 0.410851 Eh
Thermal correction to Energy 0.435585 Eh
Thermal correction to Enthalpy 0.436529 Eh
Thermal correction to Gibbs Free Energy 0.352609 Eh
Sum of electronic and zero-point Energies -1094.678681 Eh
Sum of electronic and thermal Energies -1094.653947 Eh
Sum of electronic and thermal Enthalpies -1094.653002 Eh
Sum of electronic and thermal Free Energies -1094.736923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7161 1.7926 2.8820 4.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2444 -151.6312 -146.8391 -3.0551 1.2687 1.4721

JOB |

Energies

Energy Value Units
SCF Done: -1095.08953196 Eh

Energy Value Units
HF -1095.089532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7161 1.7926 2.8820 4.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2444 -151.6312 -146.8391 -3.0551 1.2687 1.4721

JOB |

Energies

Energy Value Units
SCF Done: -1095.08953196 Eh

Energy Value Units
HF -1095.089532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7161 1.7926 2.8820 4.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2444 -151.6312 -146.8391 -3.0551 1.2687 1.4721

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1095.16258298 Eh

Energy Value Units
HF -1095.162583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7092 1.7901 2.8813 4.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2431 -151.4424 -146.5626 -3.0542 1.1363 1.4268

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