GENERAL INFO

Title: 000097305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63645
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: -613.322661017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0756 2.0843 2.3219 3.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3587 -62.0494 -76.7046 -6.8659 -0.6684 -0.5949

JOB |

Energies

Energy Value Units
SCF Done: -613.322635787 Eh
Zero-point correction 0.212799 Eh
Thermal correction to Energy 0.226379 Eh
Thermal correction to Enthalpy 0.227323 Eh
Thermal correction to Gibbs Free Energy 0.172105 Eh
Sum of electronic and zero-point Energies -613.109837 Eh
Sum of electronic and thermal Energies -613.096257 Eh
Sum of electronic and thermal Enthalpies -613.095313 Eh
Sum of electronic and thermal Free Energies -613.150531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1381 1.9422 -2.4139 3.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7787 -62.9923 -76.5184 6.7633 -1.1243 0.1432

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