GENERAL INFO

Title: 000041083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27651
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: -1181.81351951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0373 1.2178 0.5608 1.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0133 -113.9031 -129.5530 -17.0156 -0.7257 -7.9228

JOB |

Energies

Energy Value Units
SCF Done: -1181.81341212 Eh
Zero-point correction 0.304198 Eh
Thermal correction to Energy 0.328903 Eh
Thermal correction to Enthalpy 0.329847 Eh
Thermal correction to Gibbs Free Energy 0.245961 Eh
Sum of electronic and zero-point Energies -1181.509214 Eh
Sum of electronic and thermal Energies -1181.484509 Eh
Sum of electronic and thermal Enthalpies -1181.483565 Eh
Sum of electronic and thermal Free Energies -1181.567451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4559 -1.0252 -0.7349 1.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3948 -127.3674 -131.7807 17.5759 0.4168 -6.7859

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