GENERAL INFO

Title: 000259216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O11
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: -1448.57957153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0128 3.5841 1.8755 4.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1630 -180.7745 -155.7691 -12.6183 6.6522 -4.4207

JOB |

Energies

Energy Value Units
SCF Done: -1448.57976754 Eh
Zero-point correction 0.381136 Eh
Thermal correction to Energy 0.406582 Eh
Thermal correction to Enthalpy 0.407526 Eh
Thermal correction to Gibbs Free Energy 0.326291 Eh
Sum of electronic and zero-point Energies -1448.198632 Eh
Sum of electronic and thermal Energies -1448.173186 Eh
Sum of electronic and thermal Enthalpies -1448.172242 Eh
Sum of electronic and thermal Free Energies -1448.253477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9632 4.0453 -1.7663 4.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0410 -186.6537 -161.0110 1.8659 6.2493 1.9464

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