GENERAL INFO

Title: 000069955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49498
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: -460.917272253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8213 -3.1558 0.0343 3.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7195 -59.5698 -53.3831 -5.0111 0.0668 0.0198

JOB |

Energies

Energy Value Units
SCF Done: -460.917272321 Eh
Zero-point correction 0.174457 Eh
Thermal correction to Energy 0.186003 Eh
Thermal correction to Enthalpy 0.186947 Eh
Thermal correction to Gibbs Free Energy 0.135206 Eh
Sum of electronic and zero-point Energies -460.742816 Eh
Sum of electronic and thermal Energies -460.731270 Eh
Sum of electronic and thermal Enthalpies -460.730325 Eh
Sum of electronic and thermal Free Energies -460.782067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8200 -3.1562 0.0206 3.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6918 -59.7078 -53.3829 -4.9756 0.0411 -0.0164

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