GENERAL INFO

Title: 000228900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141990
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: -801.719692428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2908 0.0002 0.0003 2.2908

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5612 -72.2343 -91.8407 -0.0011 -0.0047 -8.7951

JOB |

Energies

Energy Value Units
SCF Done: -801.719638591 Eh
Zero-point correction 0.226851 Eh
Thermal correction to Energy 0.243548 Eh
Thermal correction to Enthalpy 0.244493 Eh
Thermal correction to Gibbs Free Energy 0.178561 Eh
Sum of electronic and zero-point Energies -801.492787 Eh
Sum of electronic and thermal Energies -801.476090 Eh
Sum of electronic and thermal Enthalpies -801.475146 Eh
Sum of electronic and thermal Free Energies -801.541077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 2.2913 -0.0002 2.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0381 -74.6031 -95.0362 0.0003 -2.1152 -0.0001

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