GENERAL INFO

Title: 000151492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99376
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: -460.949433509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3391 -1.8768 -1.3744 2.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5550 -59.2023 -56.0514 0.2915 -0.6478 -2.0384

JOB |

Energies

Energy Value Units
SCF Done: -460.949437048 Eh
Zero-point correction 0.175719 Eh
Thermal correction to Energy 0.186448 Eh
Thermal correction to Enthalpy 0.187392 Eh
Thermal correction to Gibbs Free Energy 0.138620 Eh
Sum of electronic and zero-point Energies -460.773718 Eh
Sum of electronic and thermal Energies -460.762989 Eh
Sum of electronic and thermal Enthalpies -460.762045 Eh
Sum of electronic and thermal Free Energies -460.810817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3259 -2.2221 -0.7140 2.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3570 -59.9935 -55.0899 0.3019 -0.5342 -0.5510

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