GENERAL INFO

Title: 000085274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54373
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: -459.681887176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8845 0.1408 -2.7753 2.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1615 -58.3888 -49.0345 -0.2870 5.5720 -0.2697

JOB |

Energies

Energy Value Units
SCF Done: -459.681902910 Eh
Zero-point correction 0.154562 Eh
Thermal correction to Energy 0.163548 Eh
Thermal correction to Enthalpy 0.164492 Eh
Thermal correction to Gibbs Free Energy 0.120630 Eh
Sum of electronic and zero-point Energies -459.527341 Eh
Sum of electronic and thermal Energies -459.518355 Eh
Sum of electronic and thermal Enthalpies -459.517411 Eh
Sum of electronic and thermal Free Energies -459.561273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8078 -0.0062 -2.8021 2.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6582 -58.3924 -49.4813 0.0034 5.3980 0.0147

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