GENERAL INFO

Title: 000127662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66493
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: -688.464559409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9084 2.9458 0.8676 4.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0253 -81.2495 -76.5700 10.3387 2.8929 9.1977

JOB |

Energies

Energy Value Units
SCF Done: -688.464553645 Eh
Zero-point correction 0.220912 Eh
Thermal correction to Energy 0.233884 Eh
Thermal correction to Enthalpy 0.234829 Eh
Thermal correction to Gibbs Free Energy 0.181276 Eh
Sum of electronic and zero-point Energies -688.243641 Eh
Sum of electronic and thermal Energies -688.230669 Eh
Sum of electronic and thermal Enthalpies -688.229725 Eh
Sum of electronic and thermal Free Energies -688.283277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8499 3.0315 0.8325 4.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4200 -81.6577 -76.6814 10.1811 3.0083 9.1825

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