GENERAL INFO

Title: 000114633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94058
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: -534.832339046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1645 -0.4303 -0.1998 1.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0311 -60.1361 -57.3543 -5.4100 -2.3948 -1.7293

JOB |

Energies

Energy Value Units
SCF Done: -534.832340157 Eh
Zero-point correction 0.158410 Eh
Thermal correction to Energy 0.168912 Eh
Thermal correction to Enthalpy 0.169856 Eh
Thermal correction to Gibbs Free Energy 0.122690 Eh
Sum of electronic and zero-point Energies -534.673931 Eh
Sum of electronic and thermal Energies -534.663428 Eh
Sum of electronic and thermal Enthalpies -534.662484 Eh
Sum of electronic and thermal Free Energies -534.709650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1612 0.4186 0.2400 1.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0794 -59.8959 -57.6128 5.2216 2.5738 -1.9250

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