GENERAL INFO

Title: 000189809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 O 7
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: -1033.89403587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7599 1.7097 2.3815 3.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7436 -123.0905 -114.7273 -0.5946 -8.3580 -5.3810

JOB |

Energies

Energy Value Units
SCF Done: -1033.89399492 Eh
Zero-point correction 0.339733 Eh
Thermal correction to Energy 0.363227 Eh
Thermal correction to Enthalpy 0.364171 Eh
Thermal correction to Gibbs Free Energy 0.282499 Eh
Sum of electronic and zero-point Energies -1033.554262 Eh
Sum of electronic and thermal Energies -1033.530768 Eh
Sum of electronic and thermal Enthalpies -1033.529824 Eh
Sum of electronic and thermal Free Energies -1033.611496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7326 -2.6508 1.2687 3.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8331 -114.7830 -120.8014 7.6935 1.7214 6.3808

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