GENERAL INFO

Title: 000041085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 9
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: -1181.81911907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7978 0.1308 -0.9935 2.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8978 -122.4876 -127.6847 4.2551 7.1860 14.0895

JOB |

Energies

Energy Value Units
SCF Done: -1181.81914150 Eh
Zero-point correction 0.304110 Eh
Thermal correction to Energy 0.328074 Eh
Thermal correction to Enthalpy 0.329018 Eh
Thermal correction to Gibbs Free Energy 0.246472 Eh
Sum of electronic and zero-point Energies -1181.515032 Eh
Sum of electronic and thermal Energies -1181.491068 Eh
Sum of electronic and thermal Enthalpies -1181.490124 Eh
Sum of electronic and thermal Free Energies -1181.572670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0748 -1.7599 1.1951 2.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9998 -115.1590 -134.0844 5.1507 -1.5986 -12.2614

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