GENERAL INFO

Title: 000275349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O6
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: -918.295271664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6198 2.2346 -0.1731 2.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4819 -101.1453 -97.2669 0.2055 -1.8633 -1.0295

JOB |

Energies

Energy Value Units
SCF Done: -918.295286455 Eh
Zero-point correction 0.286666 Eh
Thermal correction to Energy 0.307597 Eh
Thermal correction to Enthalpy 0.308541 Eh
Thermal correction to Gibbs Free Energy 0.234612 Eh
Sum of electronic and zero-point Energies -918.008621 Eh
Sum of electronic and thermal Energies -917.987690 Eh
Sum of electronic and thermal Enthalpies -917.986746 Eh
Sum of electronic and thermal Free Energies -918.060675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5073 -0.9872 0.6224 2.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4031 -103.5935 -98.3789 5.8758 2.2760 0.8619

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