GENERAL INFO

Title: 000094246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61882
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: -459.716809553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3512 0.8730 -0.0558 1.6097

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7777 -54.4598 -54.3654 -9.9902 -5.5724 -0.5991

JOB |

Energies

Energy Value Units
SCF Done: -459.716776230 Eh
Zero-point correction 0.152339 Eh
Thermal correction to Energy 0.162799 Eh
Thermal correction to Enthalpy 0.163743 Eh
Thermal correction to Gibbs Free Energy 0.115867 Eh
Sum of electronic and zero-point Energies -459.564437 Eh
Sum of electronic and thermal Energies -459.553978 Eh
Sum of electronic and thermal Enthalpies -459.553033 Eh
Sum of electronic and thermal Free Energies -459.600909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3674 -0.8470 -0.0585 1.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6469 -54.8692 -53.8966 -10.3872 4.9290 0.2336

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