GENERAL INFO

Title: 000086851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 3
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: -539.438666919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7673 -1.6181 0.0804 4.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0471 -69.2304 -68.0214 3.8284 -2.3614 -0.8568

JOB |

Energies

Energy Value Units
SCF Done: -539.438656901 Eh
Zero-point correction 0.230624 Eh
Thermal correction to Energy 0.244684 Eh
Thermal correction to Enthalpy 0.245628 Eh
Thermal correction to Gibbs Free Energy 0.185424 Eh
Sum of electronic and zero-point Energies -539.208033 Eh
Sum of electronic and thermal Energies -539.193973 Eh
Sum of electronic and thermal Enthalpies -539.193029 Eh
Sum of electronic and thermal Free Energies -539.253233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6949 1.7638 -0.2330 4.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6462 -69.4993 -68.2586 4.5780 1.4932 1.1022

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