GENERAL INFO

Title: 000133627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 O 11
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: -1489.02186214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0517 0.6818 1.6374 2.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9630 -172.2066 -163.3342 34.6843 -6.3078 -0.3152

JOB |

Energies

Energy Value Units
SCF Done: -1489.02186493 Eh
Zero-point correction 0.428232 Eh
Thermal correction to Energy 0.457527 Eh
Thermal correction to Enthalpy 0.458472 Eh
Thermal correction to Gibbs Free Energy 0.367352 Eh
Sum of electronic and zero-point Energies -1488.593633 Eh
Sum of electronic and thermal Energies -1488.564338 Eh
Sum of electronic and thermal Enthalpies -1488.563393 Eh
Sum of electronic and thermal Free Energies -1488.654513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0213 -0.6247 -1.6785 2.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2964 -170.8479 -163.1213 -34.7466 4.8958 -0.3225

Report data Creative Commons License
This HTML file Creative Commons License