GENERAL INFO

Title: Methoprene_CONF52_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351546
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H34O3
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: -970.505685616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8412 0.2153 0.3730 1.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5731 -139.8090 -143.6883 -9.4709 5.7688 3.8467

JOB |

Energies

Energy Value Units
SCF Done: -970.505685616 Eh
Zero-point correction 0.500088 Eh
Thermal correction to Energy 0.527156 Eh
Thermal correction to Enthalpy 0.528100 Eh
Thermal correction to Gibbs Free Energy 0.440560 Eh
Sum of electronic and zero-point Energies -970.005598 Eh
Sum of electronic and thermal Energies -969.978530 Eh
Sum of electronic and thermal Enthalpies -969.977585 Eh
Sum of electronic and thermal Free Energies -970.065126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8412 0.2153 0.3730 1.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5731 -139.8089 -143.6883 -9.4709 5.7688 3.8467

JOB |

Energies

Energy Value Units
SCF Done: -970.505685616 Eh

Energy Value Units
HF -970.5056856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8412 0.2153 0.3730 1.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5731 -139.8090 -143.6883 -9.4709 5.7688 3.8467

JOB |

Energies

Energy Value Units
SCF Done: -970.505685616 Eh

Energy Value Units
HF -970.5056856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8412 0.2153 0.3730 1.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5731 -139.8090 -143.6883 -9.4709 5.7688 3.8467

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -970.568515536 Eh

Energy Value Units
HF -970.5685155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8493 0.2293 0.2543 1.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8251 -139.5733 -143.3129 -9.3203 5.8177 3.6152

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