GENERAL INFO

Title: Methoprene_CONF51_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351547
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: -970.505684453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9791 0.4447 -0.2724 2.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8656 -141.3655 -143.2919 -8.7399 -3.3408 -4.6445

JOB |

Energies

Energy Value Units
SCF Done: -970.505684453 Eh
Zero-point correction 0.500097 Eh
Thermal correction to Energy 0.527153 Eh
Thermal correction to Enthalpy 0.528097 Eh
Thermal correction to Gibbs Free Energy 0.440671 Eh
Sum of electronic and zero-point Energies -970.005587 Eh
Sum of electronic and thermal Energies -969.978532 Eh
Sum of electronic and thermal Enthalpies -969.977588 Eh
Sum of electronic and thermal Free Energies -970.065013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9791 0.4447 -0.2724 2.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8656 -141.3655 -143.2919 -8.7399 -3.3408 -4.6445

JOB |

Energies

Energy Value Units
SCF Done: -970.505684453 Eh

Energy Value Units
HF -970.5056845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9791 0.4447 -0.2724 2.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8656 -141.3655 -143.2919 -8.7399 -3.3408 -4.6445

JOB |

Energies

Energy Value Units
SCF Done: -970.505684453 Eh

Energy Value Units
HF -970.5056845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9791 0.4447 -0.2724 2.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8656 -141.3655 -143.2919 -8.7399 -3.3408 -4.6445

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -970.568532624 Eh

Energy Value Units
HF -970.5685326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9773 0.4639 -0.1489 2.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1063 -141.1142 -142.9506 -8.6257 -3.4016 -4.4270

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