GENERAL INFO

Title: /Optimization_Product_Structures Compound_40
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494607
Program: Gaussian 16 AS64L-G16RevC.01
Author: Ross, Alicia
Formula: C15H24O3
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -811.022753087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6409 -0.2667 0.5491 0.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2827 -106.9388 -101.1847 -2.6237 -13.0094 -2.1486

JOB |

Energies

Energy Value Units
SCF Done: -811.022753087 Eh
Zero-point correction 0.371104 Eh
Thermal correction to Energy 0.389627 Eh
Thermal correction to Enthalpy 0.390571 Eh
Thermal correction to Gibbs Free Energy 0.327097 Eh
Sum of electronic and zero-point Energies -810.651649 Eh
Sum of electronic and thermal Energies -810.633126 Eh
Sum of electronic and thermal Enthalpies -810.632182 Eh
Sum of electronic and thermal Free Energies -810.695657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6409 -0.2667 0.5491 0.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2828 -106.9388 -101.1847 -2.6236 -13.0093 -2.1486

JOB |

Energies

Energy Value Units
SCF Done: -811.022753087 Eh

Energy Value Units
HF -811.0227531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6409 -0.2667 0.5491 0.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2827 -106.9388 -101.1847 -2.6236 -13.0093 -2.1486

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