GENERAL INFO

Title: 000274628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O6
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: -801.716166171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2625 1.9467 -1.5447 4.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3205 -85.2394 -92.1795 -8.6889 5.4220 -1.1593

JOB |

Energies

Energy Value Units
SCF Done: -801.716089457 Eh
Zero-point correction 0.227763 Eh
Thermal correction to Energy 0.243466 Eh
Thermal correction to Enthalpy 0.244410 Eh
Thermal correction to Gibbs Free Energy 0.183115 Eh
Sum of electronic and zero-point Energies -801.488326 Eh
Sum of electronic and thermal Energies -801.472623 Eh
Sum of electronic and thermal Enthalpies -801.471679 Eh
Sum of electronic and thermal Free Energies -801.532974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2987 -2.2108 -1.0256 4.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6323 -84.3706 -92.3299 -9.0486 -4.8219 -0.0139

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