GENERAL INFO

Title: 000110263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89060
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: -537.228781062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5977 3.5500 -2.7421 6.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3522 -63.8020 -62.6638 -3.5451 3.5138 2.9768

JOB |

Energies

Energy Value Units
SCF Done: -537.228753811 Eh
Zero-point correction 0.202730 Eh
Thermal correction to Energy 0.215092 Eh
Thermal correction to Enthalpy 0.216036 Eh
Thermal correction to Gibbs Free Energy 0.164792 Eh
Sum of electronic and zero-point Energies -537.026024 Eh
Sum of electronic and thermal Energies -537.013662 Eh
Sum of electronic and thermal Enthalpies -537.012718 Eh
Sum of electronic and thermal Free Energies -537.063962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2446 -4.4141 -1.9386 6.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7079 -63.5053 -62.6379 -3.5545 -3.6909 -2.6762

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