GENERAL INFO

Title: 000144165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77413
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: -460.870170131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5181 -1.7020 0.0868 1.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0143 -51.4632 -55.2392 -2.6232 -2.0507 -4.2033

JOB |

Energies

Energy Value Units
SCF Done: -460.870131477 Eh
Zero-point correction 0.172995 Eh
Thermal correction to Energy 0.184879 Eh
Thermal correction to Enthalpy 0.185823 Eh
Thermal correction to Gibbs Free Energy 0.134448 Eh
Sum of electronic and zero-point Energies -460.697136 Eh
Sum of electronic and thermal Energies -460.685253 Eh
Sum of electronic and thermal Enthalpies -460.684308 Eh
Sum of electronic and thermal Free Energies -460.735684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5561 1.6708 -0.2676 1.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9688 -50.1280 -56.8587 -1.9435 2.3752 3.2687

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