GENERAL INFO

Title: 000115258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93893
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: -534.913412398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0231 0.6018 2.1650 2.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5161 -60.8469 -60.4619 4.0617 -1.1653 0.3507

JOB |

Energies

Energy Value Units
SCF Done: -534.913353398 Eh
Zero-point correction 0.157090 Eh
Thermal correction to Energy 0.168501 Eh
Thermal correction to Enthalpy 0.169445 Eh
Thermal correction to Gibbs Free Energy 0.118928 Eh
Sum of electronic and zero-point Energies -534.756263 Eh
Sum of electronic and thermal Energies -534.744852 Eh
Sum of electronic and thermal Enthalpies -534.743908 Eh
Sum of electronic and thermal Free Energies -534.794426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0351 -0.0183 2.2467 2.2470

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8967 -60.6258 -60.2580 4.5345 -0.1211 0.0340

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