GENERAL INFO

Title: 000097953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 5
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: -688.543995305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3305 -0.0239 0.9041 1.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8304 -74.6639 -80.8481 -2.7735 1.8650 2.7612

JOB |

Energies

Energy Value Units
SCF Done: -688.543993481 Eh
Zero-point correction 0.216251 Eh
Thermal correction to Energy 0.231993 Eh
Thermal correction to Enthalpy 0.232937 Eh
Thermal correction to Gibbs Free Energy 0.170750 Eh
Sum of electronic and zero-point Energies -688.327743 Eh
Sum of electronic and thermal Energies -688.312000 Eh
Sum of electronic and thermal Enthalpies -688.311056 Eh
Sum of electronic and thermal Free Energies -688.373243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3369 0.1151 -0.8873 1.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8287 -73.9550 -81.5352 2.8265 2.5223 -1.8260

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