GENERAL INFO

Title: 000161276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 O 10
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: -1412.63435687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9321 -0.9454 -2.7320 5.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6584 -151.1568 -167.3861 14.0784 -15.2681 16.3403

JOB |

Energies

Energy Value Units
SCF Done: -1412.63437204 Eh
Zero-point correction 0.398538 Eh
Thermal correction to Energy 0.427730 Eh
Thermal correction to Enthalpy 0.428675 Eh
Thermal correction to Gibbs Free Energy 0.336211 Eh
Sum of electronic and zero-point Energies -1412.235834 Eh
Sum of electronic and thermal Energies -1412.206642 Eh
Sum of electronic and thermal Enthalpies -1412.205697 Eh
Sum of electronic and thermal Free Energies -1412.298161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7774 -1.3278 2.8449 5.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0457 -153.3364 -166.6095 -14.7090 -14.3573 -16.9571

Report data Creative Commons License
This HTML file Creative Commons License