GENERAL INFO

Title: 000209717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -964.249814794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3727 0.4407 -2.1547 3.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6235 -126.1507 -126.3903 -0.7450 -5.8597 -2.9550

JOB |

Energies

Energy Value Units
SCF Done: -964.249692790 Eh
Zero-point correction 0.423064 Eh
Thermal correction to Energy 0.445072 Eh
Thermal correction to Enthalpy 0.446017 Eh
Thermal correction to Gibbs Free Energy 0.374262 Eh
Sum of electronic and zero-point Energies -963.826629 Eh
Sum of electronic and thermal Energies -963.804620 Eh
Sum of electronic and thermal Enthalpies -963.803676 Eh
Sum of electronic and thermal Free Energies -963.875431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2792 1.6065 -1.6399 3.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5961 -132.2367 -124.0654 -4.7649 0.7833 4.6237

Report data Creative Commons License
This HTML file Creative Commons License