GENERAL INFO

Title: 000051132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32471
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: -460.921521482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5173 0.2205 1.8336 3.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0669 -53.4927 -55.9080 7.3448 4.1146 -0.9351

JOB |

Energies

Energy Value Units
SCF Done: -460.921519858 Eh
Zero-point correction 0.174146 Eh
Thermal correction to Energy 0.185768 Eh
Thermal correction to Enthalpy 0.186712 Eh
Thermal correction to Gibbs Free Energy 0.134253 Eh
Sum of electronic and zero-point Energies -460.747374 Eh
Sum of electronic and thermal Energies -460.735752 Eh
Sum of electronic and thermal Enthalpies -460.734808 Eh
Sum of electronic and thermal Free Energies -460.787267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4949 1.6838 0.8306 3.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1574 -56.4374 -53.4446 7.6961 -3.6670 -0.6664

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