GENERAL INFO

Title: 000000196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5239
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: -534.917439643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0008 0.0249 0.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6614 -70.1732 -57.2181 -8.2392 -0.0261 -0.0763

JOB |

Energies

Energy Value Units
SCF Done: -534.917442351 Eh
Zero-point correction 0.157530 Eh
Thermal correction to Energy 0.168058 Eh
Thermal correction to Enthalpy 0.169003 Eh
Thermal correction to Gibbs Free Energy 0.119284 Eh
Sum of electronic and zero-point Energies -534.759913 Eh
Sum of electronic and thermal Energies -534.749384 Eh
Sum of electronic and thermal Enthalpies -534.748440 Eh
Sum of electronic and thermal Free Energies -534.798158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0005 0.0249 0.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5200 -70.3148 -57.2176 -8.0688 -0.0409 -0.0654

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