GENERAL INFO

Title: 000191699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114963
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: -534.764485751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2795 1.9552 -0.4270 2.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3750 -60.8497 -58.9221 -1.6259 1.3226 1.5837

JOB |

Energies

Energy Value Units
SCF Done: -534.764491074 Eh
Zero-point correction 0.156671 Eh
Thermal correction to Energy 0.167585 Eh
Thermal correction to Enthalpy 0.168529 Eh
Thermal correction to Gibbs Free Energy 0.118671 Eh
Sum of electronic and zero-point Energies -534.607820 Eh
Sum of electronic and thermal Energies -534.596906 Eh
Sum of electronic and thermal Enthalpies -534.595962 Eh
Sum of electronic and thermal Free Energies -534.645820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2068 1.9541 -0.6071 2.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3229 -61.4864 -58.0201 1.9056 0.8135 -0.2142

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