GENERAL INFO

Title: 000081767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52741
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: -613.320409545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5361 0.1250 2.9736 3.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6715 -64.4940 -72.0505 0.5612 -3.6229 0.6047

JOB |

Energies

Energy Value Units
SCF Done: -613.320424726 Eh
Zero-point correction 0.211364 Eh
Thermal correction to Energy 0.225919 Eh
Thermal correction to Enthalpy 0.226863 Eh
Thermal correction to Gibbs Free Energy 0.166187 Eh
Sum of electronic and zero-point Energies -613.109061 Eh
Sum of electronic and thermal Energies -613.094506 Eh
Sum of electronic and thermal Enthalpies -613.093562 Eh
Sum of electronic and thermal Free Energies -613.154238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4551 -0.5272 -2.9703 3.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8989 -64.4831 -72.4043 0.0245 3.9248 -0.4692

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