GENERAL INFO

Title: Tetramethrin_RR_CONF169_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452975
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: -1095.08988197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4574 1.0935 2.8512 3.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8991 -153.8412 -145.3670 -2.7531 -1.1438 1.4524

JOB |

Energies

Energy Value Units
SCF Done: -1095.08988197 Eh
Zero-point correction 0.411068 Eh
Thermal correction to Energy 0.435788 Eh
Thermal correction to Enthalpy 0.436732 Eh
Thermal correction to Gibbs Free Energy 0.352930 Eh
Sum of electronic and zero-point Energies -1094.678814 Eh
Sum of electronic and thermal Energies -1094.654094 Eh
Sum of electronic and thermal Enthalpies -1094.653150 Eh
Sum of electronic and thermal Free Energies -1094.736952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4574 1.0935 2.8512 3.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8991 -153.8412 -145.3670 -2.7531 -1.1438 1.4524

JOB |

Energies

Energy Value Units
SCF Done: -1095.08988197 Eh

Energy Value Units
HF -1095.089882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4574 1.0935 2.8512 3.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8992 -153.8412 -145.3671 -2.7531 -1.1437 1.4524

JOB |

Energies

Energy Value Units
SCF Done: -1095.08988197 Eh

Energy Value Units
HF -1095.089882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4574 1.0935 2.8512 3.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8992 -153.8412 -145.3671 -2.7531 -1.1437 1.4524

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1095.16313562 Eh

Energy Value Units
HF -1095.1631356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4589 1.0975 2.8536 3.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9662 -153.5582 -145.1541 -2.7770 -1.1881 1.3781

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