GENERAL INFO

Title: 000055198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -460.822769749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8959 2.2357 1.0777 3.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0074 -55.7675 -56.8472 -2.2667 -6.0843 -4.0258

JOB |

Energies

Energy Value Units
SCF Done: -460.822854067 Eh
Zero-point correction 0.173687 Eh
Thermal correction to Energy 0.184499 Eh
Thermal correction to Enthalpy 0.185444 Eh
Thermal correction to Gibbs Free Energy 0.138313 Eh
Sum of electronic and zero-point Energies -460.649167 Eh
Sum of electronic and thermal Energies -460.638355 Eh
Sum of electronic and thermal Enthalpies -460.637410 Eh
Sum of electronic and thermal Free Energies -460.684541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7802 2.3659 1.1033 3.8137

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4879 -55.6277 -56.9699 -1.7850 -6.3975 -4.4355

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