GENERAL INFO

Title: Methoprene_CONF56_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351544
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: -970.505615186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9485 0.2472 0.1440 1.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1893 -140.2253 -143.6006 8.7426 -3.6379 4.8749

JOB |

Energies

Energy Value Units
SCF Done: -970.505615185 Eh
Zero-point correction 0.500070 Eh
Thermal correction to Energy 0.527145 Eh
Thermal correction to Enthalpy 0.528089 Eh
Thermal correction to Gibbs Free Energy 0.440510 Eh
Sum of electronic and zero-point Energies -970.005546 Eh
Sum of electronic and thermal Energies -969.978470 Eh
Sum of electronic and thermal Enthalpies -969.977526 Eh
Sum of electronic and thermal Free Energies -970.065105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9485 0.2472 0.1440 1.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1893 -140.2253 -143.6006 8.7426 -3.6379 4.8749

JOB |

Energies

Energy Value Units
SCF Done: -970.505615185 Eh

Energy Value Units
HF -970.5056152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9485 0.2472 0.1440 1.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1893 -140.2253 -143.6006 8.7426 -3.6379 4.8749

JOB |

Energies

Energy Value Units
SCF Done: -970.505615185 Eh

Energy Value Units
HF -970.5056152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9485 0.2472 0.1440 1.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1893 -140.2253 -143.6006 8.7426 -3.6379 4.8749

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -970.568463725 Eh

Energy Value Units
HF -970.5684637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9535 0.2824 0.0350 1.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5024 -139.9857 -143.2454 8.6888 -3.6211 4.6530

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