GENERAL INFO

Title: Tetramethrin_1R_CONF149_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452959
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: -1095.08946331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0714 1.5378 3.0638 4.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5538 -152.5324 -149.7198 -2.4906 0.0573 4.3411

JOB |

Energies

Energy Value Units
SCF Done: -1095.08946331 Eh
Zero-point correction 0.410826 Eh
Thermal correction to Energy 0.435513 Eh
Thermal correction to Enthalpy 0.436457 Eh
Thermal correction to Gibbs Free Energy 0.353459 Eh
Sum of electronic and zero-point Energies -1094.678637 Eh
Sum of electronic and thermal Energies -1094.653950 Eh
Sum of electronic and thermal Enthalpies -1094.653006 Eh
Sum of electronic and thermal Free Energies -1094.736004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0714 1.5378 3.0638 4.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5538 -152.5324 -149.7198 -2.4906 0.0573 4.3411

JOB |

Energies

Energy Value Units
SCF Done: -1095.08946331 Eh

Energy Value Units
HF -1095.0894633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0714 1.5378 3.0639 4.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5538 -152.5324 -149.7198 -2.4905 0.0572 4.3411

JOB |

Energies

Energy Value Units
SCF Done: -1095.08946331 Eh

Energy Value Units
HF -1095.0894633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0714 1.5378 3.0639 4.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5538 -152.5324 -149.7198 -2.4905 0.0572 4.3411

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1095.16249346 Eh

Energy Value Units
HF -1095.1624935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0696 1.5523 3.0600 4.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7094 -152.3106 -149.3679 -2.4596 -0.0195 4.2708

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