GENERAL INFO

Title: 000298280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O4
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: -536.060018886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3165 -2.2775 -0.2603 3.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4126 -49.4698 -65.6098 -2.0815 -1.0681 4.4156

JOB |

Energies

Energy Value Units
SCF Done: -536.059971854 Eh
Zero-point correction 0.181489 Eh
Thermal correction to Energy 0.192219 Eh
Thermal correction to Enthalpy 0.193163 Eh
Thermal correction to Gibbs Free Energy 0.145768 Eh
Sum of electronic and zero-point Energies -535.878483 Eh
Sum of electronic and thermal Energies -535.867753 Eh
Sum of electronic and thermal Enthalpies -535.866809 Eh
Sum of electronic and thermal Free Energies -535.914203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3650 2.9494 -0.2411 3.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4306 -52.7563 -65.9799 -5.4031 2.1784 -3.0426

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