GENERAL INFO

Title: Tetramethrin_1R_CONF174_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452962
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: -1095.08953193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7160 1.7903 2.8830 4.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2400 -151.6357 -146.8337 -3.0486 1.2633 1.4663

JOB |

Energies

Energy Value Units
SCF Done: -1095.08953193 Eh
Zero-point correction 0.410850 Eh
Thermal correction to Energy 0.435585 Eh
Thermal correction to Enthalpy 0.436529 Eh
Thermal correction to Gibbs Free Energy 0.352601 Eh
Sum of electronic and zero-point Energies -1094.678682 Eh
Sum of electronic and thermal Energies -1094.653947 Eh
Sum of electronic and thermal Enthalpies -1094.653003 Eh
Sum of electronic and thermal Free Energies -1094.736931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7160 1.7903 2.8830 4.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2400 -151.6356 -146.8337 -3.0486 1.2633 1.4663

JOB |

Energies

Energy Value Units
SCF Done: -1095.08953193 Eh

Energy Value Units
HF -1095.0895319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7160 1.7903 2.8830 4.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2400 -151.6357 -146.8337 -3.0486 1.2633 1.4663

JOB |

Energies

Energy Value Units
SCF Done: -1095.08953193 Eh

Energy Value Units
HF -1095.0895319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7160 1.7903 2.8830 4.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2400 -151.6357 -146.8337 -3.0486 1.2633 1.4663

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1095.16258300 Eh

Energy Value Units
HF -1095.162583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7091 1.7878 2.8822 4.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2387 -151.4468 -146.5574 -3.0478 1.1310 1.4211

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