GENERAL INFO

Title: 000103811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 O 6
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: -1074.00237110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7024 0.6359 0.4141 1.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5791 -126.8337 -139.4449 -0.7412 -4.9574 2.0905

JOB |

Energies

Energy Value Units
SCF Done: -1074.00241243 Eh
Zero-point correction 0.373273 Eh
Thermal correction to Energy 0.399664 Eh
Thermal correction to Enthalpy 0.400608 Eh
Thermal correction to Gibbs Free Energy 0.310413 Eh
Sum of electronic and zero-point Energies -1073.629139 Eh
Sum of electronic and thermal Energies -1073.602748 Eh
Sum of electronic and thermal Enthalpies -1073.601804 Eh
Sum of electronic and thermal Free Energies -1073.692000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7202 0.5592 -0.4513 1.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6654 -126.8539 -139.4214 1.0344 -4.6875 -2.6606

Report data Creative Commons License
This HTML file Creative Commons License