GENERAL INFO

Title: Tetramethrin_RS_CONF247_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452991
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: -1095.08773055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7724 -0.0051 2.8879 4.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2041 -153.3712 -143.5909 2.8629 -0.9705 -3.2742

JOB |

Energies

Energy Value Units
SCF Done: -1095.08773055 Eh
Zero-point correction 0.411239 Eh
Thermal correction to Energy 0.435881 Eh
Thermal correction to Enthalpy 0.436825 Eh
Thermal correction to Gibbs Free Energy 0.353410 Eh
Sum of electronic and zero-point Energies -1094.676491 Eh
Sum of electronic and thermal Energies -1094.651849 Eh
Sum of electronic and thermal Enthalpies -1094.650905 Eh
Sum of electronic and thermal Free Energies -1094.734321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7724 -0.0051 2.8879 4.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2041 -153.3713 -143.5909 2.8629 -0.9705 -3.2742

JOB |

Energies

Energy Value Units
SCF Done: -1095.08773055 Eh

Energy Value Units
HF -1095.0877305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7724 -0.0050 2.8879 4.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2041 -153.3712 -143.5909 2.8630 -0.9705 -3.2742

JOB |

Energies

Energy Value Units
SCF Done: -1095.08773055 Eh

Energy Value Units
HF -1095.0877305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7724 -0.0050 2.8879 4.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2041 -153.3712 -143.5909 2.8630 -0.9705 -3.2742

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1095.16086953 Eh

Energy Value Units
HF -1095.1608695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7831 -0.0080 2.8975 4.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3182 -153.0607 -143.4016 2.8753 -0.9457 -3.2439

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