GENERAL INFO

Title: 000003429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 5
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: -612.402582638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8037 3.0453 0.5337 5.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3057 -61.7551 -68.7571 10.4437 -1.8881 -0.4198

JOB |

Energies

Energy Value Units
SCF Done: -612.402563289 Eh
Zero-point correction 0.207291 Eh
Thermal correction to Energy 0.220254 Eh
Thermal correction to Enthalpy 0.221198 Eh
Thermal correction to Gibbs Free Energy 0.168052 Eh
Sum of electronic and zero-point Energies -612.195273 Eh
Sum of electronic and thermal Energies -612.182310 Eh
Sum of electronic and thermal Enthalpies -612.181365 Eh
Sum of electronic and thermal Free Energies -612.234512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9384 2.8081 -0.5989 5.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4724 -63.3360 -67.4373 10.1279 -5.1956 -2.6481

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