GENERAL INFO

Title: Tetramethrin_1R_CONF172_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452961
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: -1095.08946330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0720 1.5377 3.0622 4.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5442 -152.5364 -149.7137 -2.4877 0.0573 4.3391

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Energies

Energy Value Units
SCF Done: -1095.08946330 Eh
Zero-point correction 0.410826 Eh
Thermal correction to Energy 0.435512 Eh
Thermal correction to Enthalpy 0.436457 Eh
Thermal correction to Gibbs Free Energy 0.353459 Eh
Sum of electronic and zero-point Energies -1094.678638 Eh
Sum of electronic and thermal Energies -1094.653951 Eh
Sum of electronic and thermal Enthalpies -1094.653007 Eh
Sum of electronic and thermal Free Energies -1094.736005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0720 1.5377 3.0622 4.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5441 -152.5364 -149.7137 -2.4877 0.0573 4.3391

JOB |

Energies

Energy Value Units
SCF Done: -1095.08946330 Eh

Energy Value Units
HF -1095.0894633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0720 1.5377 3.0622 4.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5442 -152.5364 -149.7137 -2.4877 0.0573 4.3391

JOB |

Energies

Energy Value Units
SCF Done: -1095.08946330 Eh

Energy Value Units
HF -1095.0894633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0720 1.5377 3.0622 4.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5442 -152.5364 -149.7137 -2.4877 0.0573 4.3391

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1095.16249358 Eh

Energy Value Units
HF -1095.1624936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0702 1.5522 3.0585 4.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7000 -152.3145 -149.3619 -2.4568 -0.0196 4.2689

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