GENERAL INFO

Title: 000260113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159742
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: -536.045013357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0438 0.6953 -0.2127 1.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7232 -64.5067 -57.7085 -4.5403 -7.5423 3.0061

JOB |

Energies

Energy Value Units
SCF Done: -536.045007106 Eh
Zero-point correction 0.181754 Eh
Thermal correction to Energy 0.192436 Eh
Thermal correction to Enthalpy 0.193380 Eh
Thermal correction to Gibbs Free Energy 0.146058 Eh
Sum of electronic and zero-point Energies -535.863253 Eh
Sum of electronic and thermal Energies -535.852571 Eh
Sum of electronic and thermal Enthalpies -535.851627 Eh
Sum of electronic and thermal Free Energies -535.898949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0314 0.7151 0.2078 1.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3178 -64.6043 -57.9628 4.5516 -7.6023 -2.8507

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