GENERAL INFO

Title: 000062990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44074
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: -613.312223691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1845 3.0909 0.3476 3.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2282 -81.8774 -67.4960 -1.2792 0.0122 3.6147

JOB |

Energies

Energy Value Units
SCF Done: -613.312208067 Eh
Zero-point correction 0.215334 Eh
Thermal correction to Energy 0.227750 Eh
Thermal correction to Enthalpy 0.228694 Eh
Thermal correction to Gibbs Free Energy 0.176246 Eh
Sum of electronic and zero-point Energies -613.096874 Eh
Sum of electronic and thermal Energies -613.084458 Eh
Sum of electronic and thermal Enthalpies -613.083514 Eh
Sum of electronic and thermal Free Energies -613.135962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1297 3.0950 -0.3351 3.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2821 -82.0203 -67.5451 1.5130 -0.1566 -3.6374

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