GENERAL INFO

Title: 000069209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42534
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: -613.397211186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0006 1.1352 1.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1418 -81.3535 -71.3779 3.0610 -0.0033 0.0066

JOB |

Energies

Energy Value Units
SCF Done: -613.397207535 Eh
Zero-point correction 0.210958 Eh
Thermal correction to Energy 0.225793 Eh
Thermal correction to Enthalpy 0.226738 Eh
Thermal correction to Gibbs Free Energy 0.167093 Eh
Sum of electronic and zero-point Energies -613.186250 Eh
Sum of electronic and thermal Energies -613.171414 Eh
Sum of electronic and thermal Enthalpies -613.170470 Eh
Sum of electronic and thermal Free Energies -613.230115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.1351 -0.0003 1.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9005 -70.3328 -81.5944 -0.0007 -1.1486 -0.0039

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