GENERAL INFO

Title: 000219695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O4
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: -534.822413135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0002 -0.0002 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8290 -59.3879 -58.5725 -6.7364 5.3721 -3.0817

JOB |

Energies

Energy Value Units
SCF Done: -534.822338513 Eh
Zero-point correction 0.161007 Eh
Thermal correction to Energy 0.170390 Eh
Thermal correction to Enthalpy 0.171334 Eh
Thermal correction to Gibbs Free Energy 0.124338 Eh
Sum of electronic and zero-point Energies -534.661331 Eh
Sum of electronic and thermal Energies -534.651948 Eh
Sum of electronic and thermal Enthalpies -534.651004 Eh
Sum of electronic and thermal Free Energies -534.698001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0002 -0.0002 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5479 -60.2759 -56.9664 -5.6957 -5.7767 3.1729

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