GENERAL INFO

Title: 000008172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 4
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: -537.208096703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4695 -1.9638 1.4244 2.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6321 -60.9461 -59.3962 4.0190 9.1423 -1.3252

JOB |

Energies

Energy Value Units
SCF Done: -537.208096553 Eh
Zero-point correction 0.201605 Eh
Thermal correction to Energy 0.215042 Eh
Thermal correction to Enthalpy 0.215987 Eh
Thermal correction to Gibbs Free Energy 0.159528 Eh
Sum of electronic and zero-point Energies -537.006492 Eh
Sum of electronic and thermal Energies -536.993054 Eh
Sum of electronic and thermal Enthalpies -536.992110 Eh
Sum of electronic and thermal Free Energies -537.048568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4609 1.9976 1.3857 2.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5900 -60.9233 -59.5633 3.7624 -9.2823 1.3281

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