GENERAL INFO

Title: 000085673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54103
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: -613.393530186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8848 -1.7668 -2.3929 3.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4726 -67.6346 -76.6833 -6.9790 0.1846 -0.3527

JOB |

Energies

Energy Value Units
SCF Done: -613.393565514 Eh
Zero-point correction 0.212451 Eh
Thermal correction to Energy 0.227352 Eh
Thermal correction to Enthalpy 0.228296 Eh
Thermal correction to Gibbs Free Energy 0.168407 Eh
Sum of electronic and zero-point Energies -613.181114 Eh
Sum of electronic and thermal Energies -613.166214 Eh
Sum of electronic and thermal Enthalpies -613.165269 Eh
Sum of electronic and thermal Free Energies -613.225159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0464 1.6950 -2.3794 3.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0307 -67.0903 -77.0642 -7.0381 0.3721 0.1304

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