GENERAL INFO

Title: 000110676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88920
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: -537.248732880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9387 0.7986 -0.5433 5.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5960 -62.1335 -58.5030 9.1903 -2.7988 -0.5061

JOB |

Energies

Energy Value Units
SCF Done: -537.248720234 Eh
Zero-point correction 0.202604 Eh
Thermal correction to Energy 0.215076 Eh
Thermal correction to Enthalpy 0.216020 Eh
Thermal correction to Gibbs Free Energy 0.163353 Eh
Sum of electronic and zero-point Energies -537.046117 Eh
Sum of electronic and thermal Energies -537.033644 Eh
Sum of electronic and thermal Enthalpies -537.032700 Eh
Sum of electronic and thermal Free Energies -537.085367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9485 0.6639 -0.6290 5.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8122 -62.6712 -58.2698 9.0445 -3.4664 -0.4857

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