GENERAL INFO

Title: 000097792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62435
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: -460.905194938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4428 -4.6812 1.8626 5.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3029 -58.6231 -51.0002 1.9829 3.6680 3.2502

JOB |

Energies

Energy Value Units
SCF Done: -460.905208495 Eh
Zero-point correction 0.177845 Eh
Thermal correction to Energy 0.187730 Eh
Thermal correction to Enthalpy 0.188674 Eh
Thermal correction to Gibbs Free Energy 0.141831 Eh
Sum of electronic and zero-point Energies -460.727363 Eh
Sum of electronic and thermal Energies -460.717479 Eh
Sum of electronic and thermal Enthalpies -460.716534 Eh
Sum of electronic and thermal Free Energies -460.763378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2791 4.6132 2.1324 5.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2705 -58.1448 -51.3113 2.3778 -3.5309 -3.4865

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