GENERAL INFO

Title: 000196385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -689.697071766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1762 0.5410 0.7874 1.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1983 -81.1899 -80.3756 3.3914 -2.1737 3.7391

JOB |

Energies

Energy Value Units
SCF Done: -689.697063795 Eh
Zero-point correction 0.239046 Eh
Thermal correction to Energy 0.253611 Eh
Thermal correction to Enthalpy 0.254555 Eh
Thermal correction to Gibbs Free Energy 0.199219 Eh
Sum of electronic and zero-point Energies -689.458018 Eh
Sum of electronic and thermal Energies -689.443453 Eh
Sum of electronic and thermal Enthalpies -689.442509 Eh
Sum of electronic and thermal Free Energies -689.497844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2093 -0.5221 0.7490 1.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3118 -80.6758 -80.7616 3.5908 2.2976 -3.6908

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