GENERAL INFO

Title: 000137020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 3
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: -459.712262499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1995 -0.1328 0.0827 0.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4127 -60.8580 -51.3460 0.6466 -0.6987 -1.9194

JOB |

Energies

Energy Value Units
SCF Done: -459.712256872 Eh
Zero-point correction 0.152085 Eh
Thermal correction to Energy 0.162898 Eh
Thermal correction to Enthalpy 0.163842 Eh
Thermal correction to Gibbs Free Energy 0.112572 Eh
Sum of electronic and zero-point Energies -459.560172 Eh
Sum of electronic and thermal Energies -459.549359 Eh
Sum of electronic and thermal Enthalpies -459.548415 Eh
Sum of electronic and thermal Free Energies -459.599685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2017 -0.1289 0.0837 0.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4239 -60.9549 -51.2722 0.3915 -0.5810 -1.6895

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