GENERAL INFO

Title: 000115811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -1037.23712256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1053 3.5245 0.6245 4.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3252 -132.9505 -120.2830 10.6641 11.1536 -2.3779

JOB |

Energies

Energy Value Units
SCF Done: -1037.23695521 Eh
Zero-point correction 0.395837 Eh
Thermal correction to Energy 0.419530 Eh
Thermal correction to Enthalpy 0.420474 Eh
Thermal correction to Gibbs Free Energy 0.337168 Eh
Sum of electronic and zero-point Energies -1036.841118 Eh
Sum of electronic and thermal Energies -1036.817425 Eh
Sum of electronic and thermal Enthalpies -1036.816481 Eh
Sum of electronic and thermal Free Energies -1036.899787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2463 1.7019 -3.0498 4.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1831 -122.9138 -129.4233 1.1313 15.5256 2.7538

Report data Creative Commons License
This HTML file Creative Commons License