GENERAL INFO

Title: 000104160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83242
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: -689.686432889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0385 0.8704 0.1162 0.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0862 -71.7791 -78.1218 7.9672 21.2728 -3.4430

JOB |

Energies

Energy Value Units
SCF Done: -689.686412580 Eh
Zero-point correction 0.238889 Eh
Thermal correction to Energy 0.255311 Eh
Thermal correction to Enthalpy 0.256255 Eh
Thermal correction to Gibbs Free Energy 0.190019 Eh
Sum of electronic and zero-point Energies -689.447523 Eh
Sum of electronic and thermal Energies -689.431102 Eh
Sum of electronic and thermal Enthalpies -689.430157 Eh
Sum of electronic and thermal Free Energies -689.496394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0428 -0.8770 -0.0336 0.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8592 -73.2154 -76.8917 11.5461 -19.6581 4.4494

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