GENERAL INFO

Title: 000079140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51577
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: -613.411258303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6999 2.2262 -2.0529 3.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4931 -71.9794 -72.8263 6.3820 5.0091 4.8872

JOB |

Energies

Energy Value Units
SCF Done: -613.411268804 Eh
Zero-point correction 0.211295 Eh
Thermal correction to Energy 0.224654 Eh
Thermal correction to Enthalpy 0.225598 Eh
Thermal correction to Gibbs Free Energy 0.169087 Eh
Sum of electronic and zero-point Energies -613.199973 Eh
Sum of electronic and thermal Energies -613.186615 Eh
Sum of electronic and thermal Enthalpies -613.185670 Eh
Sum of electronic and thermal Free Energies -613.242181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6564 2.0522 -2.2405 3.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8917 -70.8610 -73.9735 6.8192 4.2326 5.1453

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