GENERAL INFO

Title: 000203455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -613.352472144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8485 -3.0578 0.1820 3.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7061 -70.3243 -69.5313 13.2171 -3.4705 -0.0282

JOB |

Energies

Energy Value Units
SCF Done: -613.352479952 Eh
Zero-point correction 0.215094 Eh
Thermal correction to Energy 0.227982 Eh
Thermal correction to Enthalpy 0.228927 Eh
Thermal correction to Gibbs Free Energy 0.174432 Eh
Sum of electronic and zero-point Energies -613.137386 Eh
Sum of electronic and thermal Energies -613.124498 Eh
Sum of electronic and thermal Enthalpies -613.123553 Eh
Sum of electronic and thermal Free Energies -613.178048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8337 2.8527 1.1273 3.1786

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5570 -70.4078 -70.1077 -13.7188 -2.6426 -0.9416

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