GENERAL INFO

Title: 000168168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 O 5
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: -1001.34609753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1497 4.1824 -0.9842 4.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8381 -115.7927 -134.9014 -3.6388 12.4066 -5.5075

JOB |

Energies

Energy Value Units
SCF Done: -1001.34605215 Eh
Zero-point correction 0.417561 Eh
Thermal correction to Energy 0.441077 Eh
Thermal correction to Enthalpy 0.442021 Eh
Thermal correction to Gibbs Free Energy 0.359899 Eh
Sum of electronic and zero-point Energies -1000.928491 Eh
Sum of electronic and thermal Energies -1000.904975 Eh
Sum of electronic and thermal Enthalpies -1000.904031 Eh
Sum of electronic and thermal Free Energies -1000.986153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1552 4.2878 0.2590 4.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7994 -114.9734 -136.0571 5.9617 11.7194 1.9223

Report data Creative Commons License
This HTML file Creative Commons License