GENERAL INFO

Title: 000029853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 4
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: -534.820734021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7363 1.6491 -0.2542 3.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7886 -59.9970 -55.2840 7.3331 5.8133 -6.9204

JOB |

Energies

Energy Value Units
SCF Done: -534.820738915 Eh
Zero-point correction 0.154990 Eh
Thermal correction to Energy 0.166545 Eh
Thermal correction to Enthalpy 0.167489 Eh
Thermal correction to Gibbs Free Energy 0.117606 Eh
Sum of electronic and zero-point Energies -534.665749 Eh
Sum of electronic and thermal Energies -534.654194 Eh
Sum of electronic and thermal Enthalpies -534.653250 Eh
Sum of electronic and thermal Free Energies -534.703133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7940 1.5576 -0.1946 3.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8631 -60.4205 -55.2004 7.3460 5.6941 -6.9197

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