GENERAL INFO

Title: 000042916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29579
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: -459.717430022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4793 1.0992 1.1838 1.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5551 -57.0424 -54.5041 0.5889 0.6618 4.5328

JOB |

Energies

Energy Value Units
SCF Done: -459.717430077 Eh
Zero-point correction 0.150950 Eh
Thermal correction to Energy 0.162017 Eh
Thermal correction to Enthalpy 0.162961 Eh
Thermal correction to Gibbs Free Energy 0.113626 Eh
Sum of electronic and zero-point Energies -459.566480 Eh
Sum of electronic and thermal Energies -459.555413 Eh
Sum of electronic and thermal Enthalpies -459.554469 Eh
Sum of electronic and thermal Free Energies -459.603804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3398 1.2368 1.0925 1.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6420 -56.2878 -55.1818 -1.0610 1.3785 4.5356

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