GENERAL INFO

Title: 000113553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87542
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: -537.236261297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3732 1.8748 -0.4685 3.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4494 -59.6235 -62.8162 -2.0748 -6.0931 3.0404

JOB |

Energies

Energy Value Units
SCF Done: -537.236196535 Eh
Zero-point correction 0.202382 Eh
Thermal correction to Energy 0.214997 Eh
Thermal correction to Enthalpy 0.215941 Eh
Thermal correction to Gibbs Free Energy 0.161758 Eh
Sum of electronic and zero-point Energies -537.033814 Eh
Sum of electronic and thermal Energies -537.021200 Eh
Sum of electronic and thermal Enthalpies -537.020256 Eh
Sum of electronic and thermal Free Energies -537.074439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4402 -1.7734 0.5164 3.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3039 -59.2545 -63.4374 2.3584 5.8949 3.0091

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