GENERAL INFO

Title: 000107329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85154
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: -460.921519265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2743 1.0931 -2.3021 2.5632

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0099 -50.3308 -53.8830 1.1050 -0.6445 2.7361

JOB |

Energies

Energy Value Units
SCF Done: -460.921599927 Eh
Zero-point correction 0.177210 Eh
Thermal correction to Energy 0.186865 Eh
Thermal correction to Enthalpy 0.187809 Eh
Thermal correction to Gibbs Free Energy 0.143337 Eh
Sum of electronic and zero-point Energies -460.744390 Eh
Sum of electronic and thermal Energies -460.734735 Eh
Sum of electronic and thermal Enthalpies -460.733791 Eh
Sum of electronic and thermal Free Energies -460.778263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0551 1.1414 2.2938 2.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3671 -51.0284 -54.0555 -2.4722 -0.1642 -2.9274

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