GENERAL INFO

Title: Methoprene_CONF55_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351545
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: -970.505615173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9482 0.2460 0.1433 1.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1853 -140.2202 -143.6042 8.7387 -3.6408 4.8752

JOB |

Energies

Energy Value Units
SCF Done: -970.505615173 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 0.440508 Eh
Sum of electronic and zero-point Energies -970.005545 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 -970.065107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9482 0.2460 0.1433 1.9688

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1853 -140.2202 -143.6042 8.7387 -3.6408 4.8752

JOB |

Energies

Energy Value Units
SCF Done: -970.505615174 Eh

Energy Value Units
HF -970.5056152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9482 0.2460 0.1433 1.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1853 -140.2202 -143.6042 8.7387 -3.6408 4.8752

JOB |

Energies

Energy Value Units
SCF Done: -970.505615173 Eh

Energy Value Units
HF -970.5056152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9482 0.2460 0.1433 1.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1853 -140.2202 -143.6042 8.7387 -3.6408 4.8752

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -970.568463867 Eh

Energy Value Units
HF -970.5684639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9531 0.2812 0.0343 1.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4985 -139.9807 -143.2488 8.6850 -3.6239 4.6533

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