GENERAL INFO

Title: 000102887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 6
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: -918.241791746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5747 0.1465 0.0594 2.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6998 -103.9076 -103.1298 -3.1332 -0.8726 -5.1537

JOB |

Energies

Energy Value Units
SCF Done: -918.241719744 Eh
Zero-point correction 0.288077 Eh
Thermal correction to Energy 0.306721 Eh
Thermal correction to Enthalpy 0.307665 Eh
Thermal correction to Gibbs Free Energy 0.241411 Eh
Sum of electronic and zero-point Energies -917.953642 Eh
Sum of electronic and thermal Energies -917.934999 Eh
Sum of electronic and thermal Enthalpies -917.934055 Eh
Sum of electronic and thermal Free Energies -918.000309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5737 0.0805 -0.1705 2.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6520 -102.2992 -104.7814 3.1470 -1.2198 4.9146

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