GENERAL INFO

Title: 000270570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O6
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: -914.673438045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 -0.8368 0.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5797 -123.7735 -104.3789 -19.4624 -0.0045 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -914.673436065 Eh
Zero-point correction 0.220088 Eh
Thermal correction to Energy 0.238578 Eh
Thermal correction to Enthalpy 0.239523 Eh
Thermal correction to Gibbs Free Energy 0.170862 Eh
Sum of electronic and zero-point Energies -914.453348 Eh
Sum of electronic and thermal Energies -914.434858 Eh
Sum of electronic and thermal Enthalpies -914.433913 Eh
Sum of electronic and thermal Free Energies -914.502574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 -0.8368 0.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9205 -123.4329 -104.9828 -19.9538 -0.0001 -0.0008

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