GENERAL INFO

Title: 000088338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -688.503045141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4889 -3.3953 0.8104 4.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0003 -72.2156 -77.8421 -8.2623 -1.2042 0.0823

JOB |

Energies

Energy Value Units
SCF Done: -688.503095412 Eh
Zero-point correction 0.218407 Eh
Thermal correction to Energy 0.231959 Eh
Thermal correction to Enthalpy 0.232903 Eh
Thermal correction to Gibbs Free Energy 0.178630 Eh
Sum of electronic and zero-point Energies -688.284689 Eh
Sum of electronic and thermal Energies -688.271137 Eh
Sum of electronic and thermal Enthalpies -688.270192 Eh
Sum of electronic and thermal Free Energies -688.324466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4415 3.3715 -1.0243 4.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7373 -72.5070 -77.8387 8.3060 0.6413 0.1700

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